Jump to
S1C2
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -1194.661474 |
Energy at 298.15K | -1194.661882 |
HF Energy | -1194.661474 |
Nuclear repulsion energy | 180.786554 |
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/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.667 |
S2 |
0.000 |
1.658 |
-0.333 |
S3 |
0.000 |
-1.658 |
-0.333 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 1.9362 | 1.9362 |
S2 | 1.9362 | | 3.3160 | S3 | 1.9362 | 3.3160 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
117.810 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.245 |
|
|
|
2 |
S |
-0.122 |
|
|
|
3 |
S |
-0.122 |
|
|
|
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 |
0.584 |
0.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.291 |
0.000 |
0.000 |
y |
0.000 |
-39.190 |
0.000 |
z |
0.000 |
0.000 |
-39.113 |
|
Traceless |
| x | y | z |
x |
1.861 |
0.000 |
0.000 |
y |
0.000 |
-0.988 |
0.000 |
z |
0.000 |
0.000 |
-0.873 |
|
Polar |
3z2-r2 | -1.746 |
x2-y2 | 1.899 |
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 |
4.513 |
0.000 |
0.000 |
y |
0.000 |
15.123 |
0.000 |
z |
0.000 |
0.000 |
6.103 |
<r2> (average value of r
2) Å
2
<r2> |
122.698 |
(<r2>)1/2 |
11.077 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -1194.649896 |
Energy at 298.15K | -1194.650372 |
HF Energy | -1194.649896 |
Nuclear repulsion energy | 193.269342 |
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/cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
1.214 |
0.000 |
S2 |
1.051 |
-0.607 |
0.000 |
S3 |
-1.051 |
-0.607 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 2.1028 | 2.1028 |
S2 | 2.1028 | | 2.1028 | S3 | 2.1028 | 2.1028 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
60.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.000 |
|
|
|
2 |
S |
0.000 |
|
|
|
3 |
S |
0.000 |
|
|
|
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 |
-35.476 |
0.000 |
0.000 |
y |
0.000 |
-35.476 |
0.000 |
z |
0.000 |
0.000 |
-41.931 |
|
Traceless |
| x | y | z |
x |
3.228 |
0.000 |
0.000 |
y |
0.000 |
3.228 |
0.000 |
z |
0.000 |
0.000 |
-6.455 |
|
Polar |
3z2-r2 | -12.911 |
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 |
8.572 |
0.000 |
0.000 |
y |
0.000 |
8.572 |
0.000 |
z |
0.000 |
0.000 |
4.564 |
<r2> (average value of r
2) Å
2
<r2> |
94.250 |
(<r2>)1/2 |
9.708 |