Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.152 |
|
|
|
2 |
S |
0.188 |
|
|
|
3 |
S |
-0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.625 |
0.793 |
0.000 |
1.009 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.894 |
-0.579 |
0.000 |
y |
-0.579 |
-37.296 |
0.000 |
z |
0.000 |
0.000 |
-38.076 |
|
Traceless |
| x | y | z |
x |
-0.208 |
-0.579 |
0.000 |
y |
-0.579 |
0.689 |
0.000 |
z |
0.000 |
0.000 |
-0.481 |
|
Polar |
3z2-r2 | -0.962 |
x2-y2 | -0.598 |
xy | -0.579 |
xz | 0.000 |
yz | 0.000 |
|
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> |
130.287 |
(<r2>)1/2 |
11.414 |