Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.119 |
|
|
|
2 |
S |
0.517 |
|
|
|
3 |
O |
-0.398 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.457 |
1.121 |
0.000 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.847 |
-1.795 |
0.000 |
y |
-1.795 |
-29.791 |
0.000 |
z |
0.000 |
0.000 |
-30.333 |
|
Traceless |
| x | y | z |
x |
-3.785 |
-1.795 |
0.000 |
y |
-1.795 |
2.299 |
0.000 |
z |
0.000 |
0.000 |
1.487 |
|
Polar |
3z2-r2 | 2.974 |
x2-y2 | -4.056 |
xy | -1.795 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.748 |
1.952 |
0.000 |
y |
1.952 |
6.698 |
0.000 |
z |
0.000 |
0.000 |
3.127 |
<r2> (average value of r
2) Å
2
<r2> |
85.818 |
(<r2>)1/2 |
9.264 |