Jump to
S1C2
Energy calculated at PBEPBE/6-31G
| hartrees |
Energy at 0K | -454.406961 |
Energy at 298.15K | -454.410499 |
HF Energy | -454.406961 |
Nuclear repulsion energy | 55.073745 |
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/6-31G
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' |
3434 |
3386 |
5.79 |
|
|
|
2 |
A' |
2379 |
2346 |
83.78 |
|
|
|
3 |
A' |
1604 |
1582 |
16.81 |
|
|
|
4 |
A' |
933 |
920 |
8.13 |
|
|
|
5 |
A' |
818 |
806 |
59.67 |
|
|
|
6 |
A' |
401 |
396 |
102.25 |
|
|
|
7 |
A" |
3584 |
3535 |
9.30 |
|
|
|
8 |
A" |
1083 |
1068 |
2.71 |
|
|
|
9 |
A" |
459 |
453 |
89.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7347.7 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 7246.3 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/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.020 |
1.172 |
0.000 |
S2 |
0.020 |
-0.653 |
0.000 |
H3 |
-1.365 |
-0.820 |
0.000 |
H4 |
0.455 |
1.529 |
0.854 |
H5 |
0.455 |
1.529 |
-0.854 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.8249 | 2.4262 | 1.0227 | 1.0227 |
S2 | 1.8249 | | 1.3952 | 2.3831 | 2.3831 | H3 | 2.4262 | 1.3952 | | 3.0919 | 3.0919 | H4 | 1.0227 | 2.3831 | 3.0919 | | 1.7079 | H5 | 1.0227 | 2.3831 | 3.0919 | 1.7079 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
96.876 |
|
S2 |
N1 |
H4 |
110.425 |
S2 |
N1 |
H5 |
110.425 |
|
H4 |
N1 |
H5 |
113.229 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.821 |
|
|
|
2 |
S |
0.094 |
|
|
|
3 |
H |
0.082 |
|
|
|
4 |
H |
0.322 |
|
|
|
5 |
H |
0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.557 |
0.939 |
0.000 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.528 |
4.316 |
0.000 |
y |
4.316 |
-18.959 |
0.000 |
z |
0.000 |
0.000 |
-20.187 |
|
Traceless |
| x | y | z |
x |
0.045 |
4.316 |
0.000 |
y |
4.316 |
0.898 |
0.000 |
z |
0.000 |
0.000 |
-0.943 |
|
Polar |
3z2-r2 | -1.886 |
x2-y2 | -0.569 |
xy | 4.316 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.053 |
0.639 |
0.000 |
y |
0.639 |
4.409 |
0.000 |
z |
0.000 |
0.000 |
2.385 |
<r2> (average value of r
2) Å
2
<r2> |
37.745 |
(<r2>)1/2 |
6.144 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31G
| hartrees |
Energy at 0K | -454.406961 |
Energy at 298.15K | -454.410506 |
HF Energy | -454.406961 |
Nuclear repulsion energy | 55.082052 |
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/6-31G
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' |
3431 |
3384 |
5.69 |
|
|
|
2 |
A' |
2380 |
2347 |
83.56 |
|
|
|
3 |
A' |
1606 |
1584 |
16.79 |
|
|
|
4 |
A' |
933 |
920 |
8.41 |
|
|
|
5 |
A' |
820 |
809 |
59.78 |
|
|
|
6 |
A' |
408 |
402 |
100.15 |
|
|
|
7 |
A" |
3581 |
3531 |
9.04 |
|
|
|
8 |
A" |
1084 |
1069 |
2.66 |
|
|
|
9 |
A" |
459 |
453 |
89.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7350.7 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 7249.2 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/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.020 |
1.172 |
0.000 |
S2 |
0.020 |
-0.653 |
0.000 |
H3 |
-1.365 |
-0.820 |
0.000 |
H4 |
0.457 |
1.528 |
0.853 |
H5 |
0.457 |
1.528 |
-0.853 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.8245 | 2.4259 | 1.0230 | 1.0230 |
S2 | 1.8245 | | 1.3951 | 2.3823 | 2.3823 | H3 | 2.4259 | 1.3951 | | 3.0922 | 3.0922 | H4 | 1.0230 | 2.3823 | 3.0922 | | 1.7069 | H5 | 1.0230 | 2.3823 | 3.0922 | 1.7069 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
96.879 |
|
S2 |
N1 |
H4 |
110.379 |
S2 |
N1 |
H5 |
110.379 |
|
H4 |
N1 |
H5 |
113.084 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.821 |
|
|
|
2 |
S |
0.094 |
|
|
|
3 |
H |
0.083 |
|
|
|
4 |
H |
0.322 |
|
|
|
5 |
H |
0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.563 |
0.936 |
0.000 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.520 |
4.326 |
0.000 |
y |
4.326 |
-18.973 |
0.000 |
z |
0.000 |
0.000 |
-20.193 |
|
Traceless |
| x | y | z |
x |
0.062 |
4.326 |
0.000 |
y |
4.326 |
0.884 |
0.000 |
z |
0.000 |
0.000 |
-0.946 |
|
Polar |
3z2-r2 | -1.892 |
x2-y2 | -0.547 |
xy | 4.326 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.056 |
0.640 |
0.000 |
y |
0.640 |
4.409 |
0.000 |
z |
0.000 |
0.000 |
2.385 |
<r2> (average value of r
2) Å
2
<r2> |
37.736 |
(<r2>)1/2 |
6.143 |