Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.571 |
|
|
|
2 |
N |
-0.242 |
|
|
|
3 |
O |
-0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.119 |
1.065 |
0.000 |
1.071 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.366 |
-0.907 |
0.000 |
y |
-0.907 |
-22.233 |
0.000 |
z |
0.000 |
0.000 |
-21.603 |
|
Traceless |
| x | y | z |
x |
-5.448 |
-0.907 |
0.000 |
y |
-0.907 |
2.252 |
0.000 |
z |
0.000 |
0.000 |
3.196 |
|
Polar |
3z2-r2 | 6.392 |
x2-y2 | -5.133 |
xy | -0.907 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.723 |
0.151 |
0.000 |
y |
0.151 |
2.421 |
0.000 |
z |
0.000 |
0.000 |
1.945 |
<r2> (average value of r
2) Å
2
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