Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.152 |
|
|
-0.097 |
2 |
S |
0.206 |
|
|
0.123 |
3 |
S |
-0.054 |
|
|
-0.026 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.532 |
0.737 |
0.000 |
0.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.527 |
0.763 |
0.000 |
0.927 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.028 |
-0.554 |
0.000 |
y |
-0.554 |
-37.417 |
0.000 |
z |
0.000 |
0.000 |
-38.264 |
|
Traceless |
| x | y | z |
x |
-0.188 |
-0.554 |
0.000 |
y |
-0.554 |
0.729 |
0.000 |
z |
0.000 |
0.000 |
-0.541 |
|
Polar |
3z2-r2 | -1.082 |
x2-y2 | -0.611 |
xy | -0.554 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.396 |
0.494 |
0.000 |
y |
0.494 |
6.132 |
0.001 |
z |
0.000 |
0.001 |
4.169 |
<r2> (average value of r
2) Å
2
<r2> |
129.928 |
(<r2>)1/2 |
11.399 |