Jump to
S1C2
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -413.355230 |
Energy at 298.15K | |
HF Energy | -413.355230 |
Nuclear repulsion energy | 25.728847 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
0.000 |
2.067 |
Li3 |
0.000 |
0.000 |
-2.067 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0670 | 2.0670 |
Li2 | 2.0670 | | 4.1341 | Li3 | 2.0670 | 4.1341 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.070 |
|
|
|
2 |
Li |
0.035 |
|
|
|
3 |
Li |
0.035 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.920 |
0.000 |
0.000 |
y |
0.000 |
-23.920 |
0.000 |
z |
0.000 |
0.000 |
12.556 |
|
Traceless |
| x | y | z |
x |
-18.238 |
0.000 |
0.000 |
y |
0.000 |
-18.238 |
0.000 |
z |
0.000 |
0.000 |
36.475 |
|
Polar |
3z2-r2 | 72.951 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.254 |
0.000 |
0.000 |
y |
0.000 |
10.254 |
0.000 |
z |
0.000 |
0.000 |
11.995 |
<r2> (average value of r
2) Å
2
<r2> |
32.982 |
(<r2>)1/2 |
5.743 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -413.355230 |
Energy at 298.15K | -413.355386 |
HF Energy | -413.355230 |
Nuclear repulsion energy | 25.728285 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.044 |
Li2 |
0.000 |
2.061 |
-0.118 |
Li3 |
0.000 |
-2.061 |
-0.118 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0674 | 2.0674 |
Li2 | 2.0674 | | 4.1220 | Li3 | 2.0674 | 4.1220 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
170.990 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.051 |
|
|
|
2 |
Li |
0.026 |
|
|
|
3 |
Li |
0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.872 |
0.872 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.922 |
0.000 |
0.000 |
y |
0.000 |
12.360 |
0.000 |
z |
0.000 |
0.000 |
-23.800 |
|
Traceless |
| x | y | z |
x |
-18.202 |
0.000 |
0.000 |
y |
0.000 |
36.221 |
0.000 |
z |
0.000 |
0.000 |
-18.018 |
|
Polar |
3z2-r2 | -36.037 |
x2-y2 | -36.282 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.258 |
0.000 |
0.000 |
y |
0.000 |
11.961 |
0.000 |
z |
0.000 |
0.000 |
10.268 |
<r2> (average value of r
2) Å
2
<r2> |
32.963 |
(<r2>)1/2 |
5.741 |