Jump to
S1C2
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -490.328519 |
Energy at 298.15K | |
HF Energy | -490.328519 |
Nuclear repulsion energy | 78.654057 |
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 HF/SDD
Geometric Data calculated at HF/SDD
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at HF/SDD
| hartrees |
Energy at 0K | -490.328563 |
Energy at 298.15K | -490.329412 |
HF Energy | -490.328563 |
Nuclear repulsion energy | 78.695046 |
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 HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
4135 |
3723 |
879.34 |
|
|
|
2 |
Σ |
2299 |
2070 |
803.79 |
|
|
|
3 |
Σ |
758 |
682 |
43.37 |
|
|
|
4 |
Π |
520 |
469 |
115.93 |
|
|
|
4 |
Π |
520 |
469 |
115.93 |
|
|
|
5 |
Π |
471 |
424 |
165.30 |
|
|
|
5 |
Π |
471 |
424 |
165.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4587.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 4130.2 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 HF/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.696 |
C2 |
0.000 |
0.000 |
-0.531 |
S3 |
0.000 |
0.000 |
1.108 |
H4 |
0.000 |
0.000 |
-2.677 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1644 | 2.8041 | 0.9817 |
C2 | 1.1644 | | 1.6397 | 2.1461 | S3 | 2.8041 | 1.6397 | | 3.7858 | H4 | 0.9817 | 2.1461 | 3.7858 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
180.000 |
|
C2 |
N1 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.350 |
|
|
|
2 |
C |
-0.148 |
|
|
|
3 |
S |
0.028 |
|
|
|
4 |
H |
0.471 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.233 |
4.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.949 |
0.000 |
0.000 |
y |
0.000 |
-25.949 |
0.000 |
z |
0.000 |
0.000 |
-17.117 |
|
Traceless |
| x | y | z |
x |
-4.416 |
0.000 |
0.000 |
y |
0.000 |
-4.416 |
0.000 |
z |
0.000 |
0.000 |
8.833 |
|
Polar |
3z2-r2 | 17.665 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.644 |
0.000 |
0.000 |
y |
0.000 |
1.644 |
0.000 |
z |
0.000 |
0.000 |
8.164 |
<r2> (average value of r
2) Å
2
<r2> |
63.015 |
(<r2>)1/2 |
7.938 |