Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.209 |
|
|
|
2 |
S |
-0.081 |
|
|
|
3 |
O |
-0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.200 |
0.132 |
0.000 |
0.240 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.104 |
-0.246 |
-0.003 |
y |
-0.246 |
-22.813 |
-0.001 |
z |
-0.003 |
-0.001 |
-23.184 |
|
Traceless |
| x | y | z |
x |
-2.106 |
-0.246 |
-0.003 |
y |
-0.246 |
1.332 |
-0.001 |
z |
-0.003 |
-0.001 |
0.774 |
|
Polar |
3z2-r2 | 1.549 |
x2-y2 | -2.292 |
xy | -0.246 |
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> |
53.697 |
(<r2>)1/2 |
7.328 |