Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.173 |
|
|
|
2 |
S |
0.490 |
|
|
|
3 |
O |
-0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.263 |
1.088 |
0.000 |
1.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.498 |
-1.452 |
0.000 |
y |
-1.452 |
-28.842 |
0.000 |
z |
0.000 |
0.000 |
-29.764 |
|
Traceless |
| x | y | z |
x |
-3.195 |
-1.452 |
0.000 |
y |
-1.452 |
2.289 |
0.000 |
z |
0.000 |
0.000 |
0.906 |
|
Polar |
3z2-r2 | 1.813 |
x2-y2 | -3.656 |
xy | -1.452 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.642 |
1.762 |
0.000 |
y |
1.762 |
5.734 |
0.000 |
z |
0.000 |
0.000 |
2.163 |
<r2> (average value of r
2) Å
2
<r2> |
84.036 |
(<r2>)1/2 |
9.167 |