Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.716 |
|
|
|
2 |
N |
-0.222 |
|
|
|
3 |
O |
-0.494 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.512 |
2.220 |
0.000 |
2.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.162 |
-0.548 |
0.003 |
y |
-0.548 |
-23.128 |
0.002 |
z |
0.003 |
0.002 |
-21.760 |
|
Traceless |
| x | y | z |
x |
-6.719 |
-0.548 |
0.003 |
y |
-0.548 |
2.333 |
0.002 |
z |
0.003 |
0.002 |
4.385 |
|
Polar |
3z2-r2 | 8.771 |
x2-y2 | -6.035 |
xy | -0.548 |
xz | 0.003 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
43.645 |
(<r2>)1/2 |
6.606 |