Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.169 |
|
|
|
2 |
S |
0.139 |
|
|
|
3 |
S |
0.030 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.380 |
1.069 |
0.000 |
1.746 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.441 |
-0.758 |
0.000 |
y |
-0.758 |
-39.028 |
0.000 |
z |
0.000 |
0.000 |
-39.323 |
|
Traceless |
| x | y | z |
x |
-1.265 |
-0.758 |
0.000 |
y |
-0.758 |
0.854 |
0.000 |
z |
0.000 |
0.000 |
0.412 |
|
Polar |
3z2-r2 | 0.823 |
x2-y2 | -1.413 |
xy | -0.758 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.434 |
0.699 |
-0.001 |
y |
0.699 |
5.177 |
0.000 |
z |
-0.001 |
0.000 |
1.813 |
<r2> (average value of r
2) Å
2
<r2> |
150.256 |
(<r2>)1/2 |
12.258 |