Vibrational Frequencies calculated at TPSSh/daug-cc-pVDZ
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' |
1645 |
1645 |
470.35 |
20.60 |
0.68 |
0.81 |
2 |
A' |
789 |
789 |
33.59 |
21.15 |
0.12 |
0.21 |
3 |
A' |
504 |
504 |
1.23 |
1.47 |
0.41 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1468.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1468.5 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 TPSSh/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.309 |
|
|
|
2 |
S |
-0.127 |
|
|
|
3 |
O |
-0.181 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.267 |
-0.512 |
0.000 |
0.578 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.354 |
1.929 |
0.000 |
y |
1.929 |
7.195 |
0.000 |
z |
0.000 |
0.000 |
3.687 |
<r2> (average value of r
2) Å
2
<r2> |
55.354 |
(<r2>)1/2 |
7.440 |