Vibrational Frequencies calculated at PBE1PBE/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' |
1743 |
1673 |
521.98 |
20.82 |
0.35 |
0.52 |
2 |
A' |
832 |
798 |
40.23 |
15.63 |
0.25 |
0.40 |
3 |
A' |
526 |
505 |
2.55 |
3.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1550.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1487.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.003 |
|
|
|
2 |
S |
0.138 |
|
|
|
3 |
O |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.230 |
-0.455 |
0.000 |
0.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.867 |
-0.145 |
0.000 |
y |
-0.145 |
-23.052 |
0.000 |
z |
0.000 |
0.000 |
-22.846 |
|
Traceless |
| x | y | z |
x |
-1.918 |
-0.145 |
0.000 |
y |
-0.145 |
0.805 |
0.000 |
z |
0.000 |
0.000 |
1.113 |
|
Polar |
3z2-r2 | 2.227 |
x2-y2 | -1.816 |
xy | -0.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.480 |
2.216 |
0.000 |
y |
2.216 |
5.869 |
0.000 |
z |
0.000 |
0.000 |
1.820 |
<r2> (average value of r
2) Å
2
<r2> |
54.308 |
(<r2>)1/2 |
7.369 |