Jump to
S2C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -514.267140 |
Energy at 298.15K | -514.267149 |
HF Energy | -513.915357 |
Nuclear repulsion energy | 39.161227 |
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 MP2/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.139 |
Cl2 |
0.000 |
0.000 |
0.469 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -514.210123 |
Energy at 298.15K | -514.210164 |
Nuclear repulsion energy | 40.427858 |
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 MP2/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.103 |
Cl2 |
0.000 |
0.000 |
0.454 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability