Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.158 |
|
|
|
2 |
Cl |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.754 |
0.754 |
CHELPG |
0.000 |
0.000 |
-0.783 |
0.783 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.376 |
0.000 |
0.000 |
y |
0.000 |
-24.735 |
0.000 |
z |
0.000 |
0.000 |
-24.324 |
|
Traceless |
| x | y | z |
x |
-2.846 |
0.000 |
0.000 |
y |
0.000 |
1.115 |
0.000 |
z |
0.000 |
0.000 |
1.731 |
|
Polar |
3z2-r2 | 3.462 |
x2-y2 | -2.641 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.686 |
0.000 |
0.000 |
y |
0.000 |
1.836 |
0.000 |
z |
0.000 |
0.000 |
5.387 |
<r2> (average value of r
2) Å
2
<r2> |
48.771 |
(<r2>)1/2 |
6.984 |