Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.820 |
|
|
|
2 |
O |
-0.410 |
|
|
|
3 |
O |
-0.410 |
|
|
|
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 |
2.681 |
2.681 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.627 |
0.000 |
0.000 |
y |
0.000 |
-28.897 |
0.000 |
z |
0.000 |
0.000 |
-22.860 |
|
Traceless |
| x | y | z |
x |
5.252 |
0.000 |
0.000 |
y |
0.000 |
-7.154 |
0.000 |
z |
0.000 |
0.000 |
1.902 |
|
Polar |
3z2-r2 | 3.804 |
x2-y2 | 8.271 |
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 |
1.778 |
0.000 |
0.000 |
y |
0.000 |
5.885 |
0.000 |
z |
0.000 |
0.000 |
2.695 |
<r2> (average value of r
2) Å
2
<r2> |
40.383 |
(<r2>)1/2 |
6.355 |