Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.187 |
|
|
|
2 |
S |
0.542 |
|
|
|
3 |
O |
-0.355 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.015 |
1.271 |
0.000 |
1.627 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.443 |
-1.645 |
0.000 |
y |
-1.645 |
-29.586 |
0.000 |
z |
0.000 |
0.000 |
-29.993 |
|
Traceless |
| x | y | z |
x |
-2.653 |
-1.645 |
0.000 |
y |
-1.645 |
1.632 |
0.000 |
z |
0.000 |
0.000 |
1.021 |
|
Polar |
3z2-r2 | 2.041 |
x2-y2 | -2.857 |
xy | -1.645 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.873 |
2.114 |
0.000 |
y |
2.114 |
6.477 |
0.000 |
z |
0.000 |
0.000 |
2.346 |
<r2> (average value of r
2) Å
2
<r2> |
89.086 |
(<r2>)1/2 |
9.439 |