Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.220 |
|
|
|
2 |
S |
0.684 |
|
|
|
3 |
O |
-0.464 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.376 |
1.238 |
0.000 |
1.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.318 |
-1.528 |
-0.002 |
y |
-1.528 |
-29.716 |
-0.001 |
z |
-0.002 |
-0.001 |
-30.235 |
|
Traceless |
| x | y | z |
x |
-3.343 |
-1.528 |
-0.002 |
y |
-1.528 |
2.061 |
-0.001 |
z |
-0.002 |
-0.001 |
1.282 |
|
Polar |
3z2-r2 | 2.564 |
x2-y2 | -3.602 |
xy | -1.528 |
xz | -0.002 |
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> |
80.622 |
(<r2>)1/2 |
8.979 |