Jump to
S1C2
Energy calculated at PBEPBE/6-311G*
| hartrees |
Energy at 0K | -454.499584 |
Energy at 298.15K | -454.503340 |
HF Energy | -454.499584 |
Nuclear repulsion energy | 57.096862 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3432 |
3396 |
1.43 |
|
|
|
2 |
A' |
2495 |
2469 |
40.47 |
|
|
|
3 |
A' |
1653 |
1635 |
18.78 |
|
|
|
4 |
A' |
1013 |
1002 |
9.99 |
|
|
|
5 |
A' |
892 |
883 |
60.49 |
|
|
|
6 |
A' |
601 |
594 |
71.91 |
|
|
|
7 |
A" |
3526 |
3490 |
8.63 |
|
|
|
8 |
A" |
1140 |
1128 |
7.29 |
|
|
|
9 |
A" |
481 |
476 |
73.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7616.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7537.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at PBEPBE/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.015 |
1.120 |
0.000 |
S2 |
0.015 |
-0.622 |
0.000 |
H3 |
-1.342 |
-0.798 |
0.000 |
H4 |
0.500 |
1.461 |
0.830 |
H5 |
0.500 |
1.461 |
-0.830 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7420 | 2.3495 | 1.0201 | 1.0201 |
S2 | 1.7420 | | 1.3686 | 2.2943 | 2.2943 | H3 | 2.3495 | 1.3686 | | 3.0308 | 3.0308 | H4 | 1.0201 | 2.2943 | 3.0308 | | 1.6601 | H5 | 1.0201 | 2.2943 | 3.0308 | 1.6601 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
97.381 |
|
S2 |
N1 |
H4 |
109.535 |
S2 |
N1 |
H5 |
109.535 |
|
H4 |
N1 |
H5 |
108.919 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.836 |
|
|
|
2 |
S |
-0.041 |
|
|
|
3 |
H |
0.165 |
|
|
|
4 |
H |
0.356 |
|
|
|
5 |
H |
0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.597 |
1.026 |
0.000 |
1.187 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.432 |
3.868 |
0.000 |
y |
3.868 |
-19.226 |
0.000 |
z |
0.000 |
0.000 |
-20.784 |
|
Traceless |
| x | y | z |
x |
0.573 |
3.868 |
0.000 |
y |
3.868 |
0.882 |
0.000 |
z |
0.000 |
0.000 |
-1.454 |
|
Polar |
3z2-r2 | -2.908 |
x2-y2 | -0.206 |
xy | 3.868 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.416 |
0.472 |
0.000 |
y |
0.472 |
4.459 |
0.000 |
z |
0.000 |
0.000 |
2.619 |
<r2> (average value of r
2) Å
2
<r2> |
35.938 |
(<r2>)1/2 |
5.995 |
Jump to
S1C1
Energy calculated at PBEPBE/6-311G*
| hartrees |
Energy at 0K | -454.498164 |
Energy at 298.15K | -454.501957 |
HF Energy | -454.498164 |
Nuclear repulsion energy | 57.469013 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBE/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3435 |
3399 |
1.19 |
|
|
|
2 |
A' |
2362 |
2337 |
118.81 |
|
|
|
3 |
A' |
1629 |
1612 |
10.42 |
|
|
|
4 |
A' |
982 |
972 |
44.07 |
|
|
|
5 |
A' |
862 |
853 |
25.73 |
|
|
|
6 |
A' |
572 |
566 |
177.93 |
|
|
|
7 |
A" |
3538 |
3501 |
9.35 |
|
|
|
8 |
A" |
1117 |
1106 |
10.29 |
|
|
|
9 |
A" |
581 |
574 |
5.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7538.5 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 7460.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at PBEPBE/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.083 |
1.102 |
0.000 |
S2 |
0.083 |
-0.612 |
0.000 |
H3 |
-1.262 |
-0.950 |
0.000 |
H4 |
-0.324 |
1.512 |
0.839 |
H5 |
-0.324 |
1.512 |
-0.839 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7137 | 2.4532 | 1.0190 | 1.0190 |
S2 | 1.7137 | | 1.3866 | 2.3194 | 2.3194 | H3 | 2.4532 | 1.3866 | | 2.7645 | 2.7645 | H4 | 1.0190 | 2.3194 | 2.7645 | | 1.6787 | H5 | 1.0190 | 2.3194 | 2.7645 | 1.6787 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
104.113 |
|
S2 |
N1 |
H4 |
113.710 |
S2 |
N1 |
H5 |
113.710 |
|
H4 |
N1 |
H5 |
110.913 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.828 |
|
|
|
2 |
S |
0.011 |
|
|
|
3 |
H |
0.112 |
|
|
|
4 |
H |
0.353 |
|
|
|
5 |
H |
0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.278 |
1.245 |
0.000 |
2.596 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.591 |
-1.166 |
0.000 |
y |
-1.166 |
-18.284 |
0.000 |
z |
0.000 |
0.000 |
-20.655 |
|
Traceless |
| x | y | z |
x |
-1.121 |
-1.166 |
0.000 |
y |
-1.166 |
2.339 |
0.000 |
z |
0.000 |
0.000 |
-1.218 |
|
Polar |
3z2-r2 | -2.437 |
x2-y2 | -2.307 |
xy | -1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.430 |
0.332 |
0.000 |
y |
0.332 |
4.469 |
0.000 |
z |
0.000 |
0.000 |
2.609 |
<r2> (average value of r
2) Å
2
<r2> |
35.725 |
(<r2>)1/2 |
5.977 |