Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.010 |
|
|
|
2 |
S |
0.157 |
|
|
|
3 |
F |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.116 |
-1.227 |
0.000 |
1.659 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.653 |
1.156 |
0.000 |
y |
1.156 |
-23.062 |
0.000 |
z |
0.000 |
0.000 |
-21.367 |
|
Traceless |
| x | y | z |
x |
-1.438 |
1.156 |
0.000 |
y |
1.156 |
-0.553 |
0.000 |
z |
0.000 |
0.000 |
1.991 |
|
Polar |
3z2-r2 | 3.982 |
x2-y2 | -0.591 |
xy | 1.156 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.634 |
1.360 |
0.000 |
y |
1.360 |
4.002 |
0.000 |
z |
0.000 |
0.000 |
2.365 |
<r2> (average value of r
2) Å
2
<r2> |
53.187 |
(<r2>)1/2 |
7.293 |