Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.170 |
|
|
|
2 |
S |
0.476 |
|
|
|
3 |
O |
-0.305 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.484 |
1.085 |
0.000 |
1.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.406 |
-1.647 |
0.000 |
y |
-1.647 |
-29.116 |
0.000 |
z |
0.000 |
0.000 |
-29.866 |
|
Traceless |
| x | y | z |
x |
-3.915 |
-1.647 |
0.000 |
y |
-1.647 |
2.520 |
0.000 |
z |
0.000 |
0.000 |
1.395 |
|
Polar |
3z2-r2 | 2.790 |
x2-y2 | -4.290 |
xy | -1.647 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.066 |
1.804 |
0.000 |
y |
1.804 |
5.987 |
0.000 |
z |
0.000 |
0.000 |
2.262 |
<r2> (average value of r
2) Å
2
<r2> |
83.656 |
(<r2>)1/2 |
9.146 |