Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.716 |
|
|
|
| 2 |
N |
-0.344 |
|
|
|
| 3 |
F |
-0.372 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.931 |
1.663 |
0.000 |
1.906 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.857 |
-1.056 |
0.000 |
| y |
-1.056 |
-22.612 |
0.000 |
| z |
0.000 |
0.000 |
-20.971 |
|
| Traceless |
| | x | y | z |
| x |
-5.066 |
-1.056 |
0.000 |
| y |
-1.056 |
1.302 |
0.000 |
| z |
0.000 |
0.000 |
3.763 |
|
| Polar |
| 3z2-r2 | 7.527 |
| x2-y2 | -4.245 |
| xy | -1.056 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.614 |
0.364 |
0.000 |
| y |
0.364 |
2.568 |
0.000 |
| z |
0.000 |
0.000 |
1.958 |
<r2> (average value of r
2) Å
2
| <r2> |
49.339 |
| (<r2>)1/2 |
7.024 |