Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.129 |
|
|
|
2 |
S |
0.008 |
|
|
|
3 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.051 |
-1.300 |
0.000 |
1.672 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.761 |
1.587 |
0.000 |
y |
1.587 |
-24.904 |
0.000 |
z |
0.000 |
0.000 |
-26.634 |
|
Traceless |
| x | y | z |
x |
0.007 |
1.587 |
0.000 |
y |
1.587 |
1.294 |
0.000 |
z |
0.000 |
0.000 |
-1.301 |
|
Polar |
3z2-r2 | -2.602 |
x2-y2 | -0.858 |
xy | 1.587 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.412 |
0.522 |
0.000 |
y |
0.522 |
7.424 |
0.000 |
z |
0.000 |
0.000 |
2.364 |
<r2> (average value of r
2) Å
2
<r2> |
51.163 |
(<r2>)1/2 |
7.153 |