Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.658 |
|
|
|
2 |
N |
-0.332 |
|
|
|
3 |
F |
-0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.391 |
1.590 |
0.000 |
2.113 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.899 |
-0.805 |
0.000 |
y |
-0.805 |
-22.759 |
0.000 |
z |
0.000 |
0.000 |
-21.136 |
|
Traceless |
| x | y | z |
x |
-4.951 |
-0.805 |
0.000 |
y |
-0.805 |
1.259 |
0.000 |
z |
0.000 |
0.000 |
3.693 |
|
Polar |
3z2-r2 | 7.386 |
x2-y2 | -4.140 |
xy | -0.805 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.407 |
-0.023 |
0.000 |
y |
-0.023 |
2.738 |
0.000 |
z |
0.000 |
0.000 |
2.275 |
<r2> (average value of r
2) Å
2
<r2> |
45.566 |
(<r2>)1/2 |
6.750 |