Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Na |
0.466 |
|
|
|
| 2 |
S |
-0.466 |
|
|
|
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 |
-8.038 |
8.038 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.742 |
0.000 |
0.000 |
| y |
0.000 |
-22.251 |
0.000 |
| z |
0.000 |
0.000 |
-13.441 |
|
| Traceless |
| | x | y | z |
| x |
-0.896 |
0.000 |
0.000 |
| y |
0.000 |
-6.160 |
0.000 |
| z |
0.000 |
0.000 |
7.056 |
|
| Polar |
| 3z2-r2 | 14.112 |
| x2-y2 | 3.510 |
| 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 |
3.871 |
0.000 |
0.000 |
| y |
0.000 |
5.421 |
0.000 |
| z |
0.000 |
0.000 |
10.301 |
<r2> (average value of r
2) Å
2
| <r2> |
52.107 |
| (<r2>)1/2 |
7.219 |