Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.164 |
|
|
|
2 |
S |
0.734 |
|
|
|
3 |
O |
-0.570 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.257 |
0.755 |
0.000 |
1.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.313 |
-1.399 |
0.000 |
y |
-1.399 |
-29.278 |
0.000 |
z |
0.000 |
0.000 |
-30.361 |
|
Traceless |
| x | y | z |
x |
-3.493 |
-1.399 |
0.000 |
y |
-1.399 |
2.559 |
0.000 |
z |
0.000 |
0.000 |
0.935 |
|
Polar |
3z2-r2 | 1.869 |
x2-y2 | -4.035 |
xy | -1.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.726 |
1.784 |
-0.000 |
y |
1.784 |
7.939 |
-0.000 |
z |
-0.000 |
-0.000 |
4.562 |
<r2> (average value of r
2) Å
2
<r2> |
86.183 |
(<r2>)1/2 |
9.283 |