Jump to
S2C1
Energy calculated at MP2/SDD
| hartrees |
Energy at 0K | -79.085917 |
Energy at 298.15K | -79.084726 |
HF Energy | -78.963744 |
Nuclear repulsion energy | 13.791147 |
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/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.783 |
N2 |
0.000 |
0.000 |
0.560 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/SDD
| hartrees |
Energy at 0K | -79.110449 |
Energy at 298.15K | -79.109261 |
HF Energy | -78.854244 |
Nuclear repulsion energy | 13.697394 |
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/SDD
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.789 |
N2 |
0.000 |
0.000 |
0.563 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability