Jump to
S1C2
Energy calculated at B2PLYP/6-31G*
| hartrees |
Energy at 0K | -413.103939 |
Energy at 298.15K | |
HF Energy | -413.057096 |
Nuclear repulsion energy | 25.423777 |
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 B2PLYP/6-31G*
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 |
2.092 |
Li3 |
0.000 |
0.000 |
-2.092 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.0918 | 2.0918 |
Li2 | 2.0918 | | 4.1837 | Li3 | 2.0918 | 4.1837 | |
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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.446 |
|
|
|
2 |
Li |
0.223 |
|
|
|
3 |
Li |
0.223 |
|
|
|
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 |
-23.990 |
0.000 |
0.000 |
y |
0.000 |
-23.990 |
0.000 |
z |
0.000 |
0.000 |
12.027 |
|
Traceless |
| x | y | z |
x |
-18.008 |
0.000 |
0.000 |
y |
0.000 |
-18.008 |
0.000 |
z |
0.000 |
0.000 |
36.016 |
|
Polar |
3z2-r2 | 72.033 |
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 |
7.586 |
0.000 |
0.000 |
y |
0.000 |
7.586 |
0.000 |
z |
0.000 |
0.000 |
14.572 |
<r2> (average value of r
2) Å
2
<r2> |
33.740 |
(<r2>)1/2 |
5.809 |
Jump to
S1C1
Energy calculated at B2PLYP/6-31G*
| hartrees |
Energy at 0K | -413.105707 |
Energy at 298.15K | -413.106013 |
HF Energy | -413.057411 |
Nuclear repulsion energy | 25.373410 |
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 B2PLYP/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.292 |
Li2 |
0.000 |
1.819 |
-0.780 |
Li3 |
0.000 |
-1.819 |
-0.780 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 2.1111 | 2.1111 |
Li2 | 2.1111 | | 3.6372 | Li3 | 2.1111 | 3.6372 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
118.959 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.411 |
|
|
|
2 |
Li |
0.206 |
|
|
|
3 |
Li |
0.206 |
|
|
|
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 |
-5.437 |
5.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.194 |
0.000 |
0.000 |
y |
0.000 |
3.755 |
0.000 |
z |
0.000 |
0.000 |
-18.938 |
|
Traceless |
| x | y | z |
x |
-16.603 |
0.000 |
0.000 |
y |
0.000 |
25.321 |
0.000 |
z |
0.000 |
0.000 |
-8.718 |
|
Polar |
3z2-r2 | -17.437 |
x2-y2 | -27.949 |
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 |
8.436 |
0.000 |
0.000 |
y |
0.000 |
12.613 |
0.000 |
z |
0.000 |
0.000 |
9.320 |
<r2> (average value of r
2) Å
2
<r2> |
33.057 |
(<r2>)1/2 |
5.750 |