Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.136 |
|
|
|
| 2 |
S |
0.046 |
|
|
|
| 3 |
O |
-0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.165 |
0.224 |
0.000 |
0.278 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.571 |
-0.314 |
-0.003 |
| y |
-0.314 |
-23.258 |
-0.001 |
| z |
-0.003 |
-0.001 |
-23.487 |
|
| Traceless |
| | x | y | z |
| x |
-2.199 |
-0.314 |
-0.003 |
| y |
-0.314 |
1.271 |
-0.001 |
| z |
-0.003 |
-0.001 |
0.928 |
|
| Polar |
| 3z2-r2 | 1.855 |
| x2-y2 | -2.313 |
| xy | -0.314 |
| xz | -0.003 |
| yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
54.034 |
| (<r2>)1/2 |
7.351 |