Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.169 |
|
|
|
2 |
S |
0.726 |
|
|
|
3 |
O |
-0.557 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.229 |
0.787 |
0.000 |
1.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.852 |
-1.347 |
0.000 |
y |
-1.347 |
-28.865 |
0.000 |
z |
0.000 |
0.000 |
-29.950 |
|
Traceless |
| x | y | z |
x |
-3.444 |
-1.347 |
0.000 |
y |
-1.347 |
2.537 |
0.000 |
z |
0.000 |
0.000 |
0.908 |
|
Polar |
3z2-r2 | 1.816 |
x2-y2 | -3.987 |
xy | -1.347 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.625 |
1.740 |
0.000 |
y |
1.740 |
7.718 |
0.000 |
z |
0.000 |
0.000 |
4.456 |
<r2> (average value of r
2) Å
2
<r2> |
85.257 |
(<r2>)1/2 |
9.233 |