Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.201 |
|
|
|
| 2 |
S |
0.582 |
|
|
|
| 3 |
O |
-0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.326 |
1.271 |
0.000 |
1.837 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.473 |
-1.817 |
0.000 |
| y |
-1.817 |
-29.843 |
0.000 |
| z |
0.000 |
0.000 |
-30.259 |
|
| Traceless |
| | x | y | z |
| x |
-3.423 |
-1.817 |
0.000 |
| y |
-1.817 |
2.023 |
0.000 |
| z |
0.000 |
0.000 |
1.399 |
|
| Polar |
| 3z2-r2 | 2.799 |
| x2-y2 | -3.630 |
| xy | -1.817 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.751 |
1.860 |
0.000 |
| y |
1.860 |
6.012 |
0.000 |
| z |
0.000 |
0.000 |
2.221 |
<r2> (average value of r
2) Å
2
| <r2> |
84.343 |
| (<r2>)1/2 |
9.184 |