Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.436 |
|
|
|
| 2 |
F |
-0.311 |
|
|
|
| 3 |
Cl |
-0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.611 |
0.724 |
0.000 |
0.947 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.044 |
1.378 |
0.000 |
| y |
1.378 |
5.049 |
0.000 |
| z |
0.000 |
0.000 |
2.271 |
<r2> (average value of r
2) Å
2
| <r2> |
84.573 |
| (<r2>)1/2 |
9.196 |