Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.155 |
|
|
|
2 |
S |
0.196 |
|
|
|
3 |
S |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.439 |
0.776 |
0.000 |
0.892 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.850 |
-0.564 |
0.000 |
y |
-0.564 |
-37.934 |
0.000 |
z |
0.000 |
0.000 |
-38.142 |
|
Traceless |
| x | y | z |
x |
-0.812 |
-0.564 |
0.000 |
y |
-0.564 |
0.562 |
0.000 |
z |
0.000 |
0.000 |
0.250 |
|
Polar |
3z2-r2 | 0.500 |
x2-y2 | -0.916 |
xy | -0.564 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.408 |
0.096 |
0.000 |
y |
0.096 |
5.082 |
0.000 |
z |
0.000 |
0.000 |
3.025 |
<r2> (average value of r
2) Å
2
<r2> |
127.796 |
(<r2>)1/2 |
11.305 |