Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.157 |
|
|
|
| 2 |
S |
0.325 |
|
|
|
| 3 |
O |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.124 |
0.900 |
0.000 |
1.440 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.102 |
-1.301 |
0.000 |
| y |
-1.301 |
-28.716 |
0.000 |
| z |
0.000 |
0.000 |
-29.666 |
|
| Traceless |
| | x | y | z |
| x |
-2.911 |
-1.301 |
0.000 |
| y |
-1.301 |
2.169 |
0.000 |
| z |
0.000 |
0.000 |
0.743 |
|
| Polar |
| 3z2-r2 | 1.485 |
| x2-y2 | -3.386 |
| xy | -1.301 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.079 |
1.640 |
0.000 |
| y |
1.640 |
6.399 |
0.000 |
| z |
0.000 |
0.000 |
3.142 |
<r2> (average value of r
2) Å
2
| <r2> |
83.678 |
| (<r2>)1/2 |
9.148 |