Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.308 |
|
|
|
2 |
S |
0.165 |
|
|
|
3 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.359 |
-0.538 |
0.000 |
1.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.361 |
-1.864 |
0.000 |
y |
-1.864 |
-17.375 |
0.000 |
z |
0.000 |
0.000 |
-15.027 |
|
Traceless |
| x | y | z |
x |
-0.160 |
-1.864 |
0.000 |
y |
-1.864 |
-1.681 |
0.000 |
z |
0.000 |
0.000 |
1.841 |
|
Polar |
3z2-r2 | 3.682 |
x2-y2 | 1.014 |
xy | -1.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.763 |
-0.483 |
0.000 |
y |
-0.483 |
2.547 |
0.000 |
z |
0.000 |
0.000 |
0.753 |
<r2> (average value of r
2) Å
2
<r2> |
26.319 |
(<r2>)1/2 |
5.130 |