Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.076 |
|
|
|
2 |
S |
0.135 |
|
|
|
3 |
O |
-0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.240 |
-0.469 |
0.000 |
0.527 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.360 |
-0.138 |
0.000 |
y |
-0.138 |
-22.741 |
0.000 |
z |
0.000 |
0.000 |
-22.530 |
|
Traceless |
| x | y | z |
x |
-1.724 |
-0.138 |
0.000 |
y |
-0.138 |
0.704 |
0.000 |
z |
0.000 |
0.000 |
1.020 |
|
Polar |
3z2-r2 | 2.041 |
x2-y2 | -1.618 |
xy | -0.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.591 |
2.124 |
0.000 |
y |
2.124 |
5.757 |
0.000 |
z |
0.000 |
0.000 |
1.990 |
<r2> (average value of r
2) Å
2
<r2> |
54.495 |
(<r2>)1/2 |
7.382 |