Jump to
S2C1
Energy calculated at MP3=FULL/6-31G*
| hartrees |
Energy at 0K | -79.189037 |
Energy at 298.15K | -79.187845 |
HF Energy | -78.989746 |
Nuclear repulsion energy | 14.130077 |
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 MP3=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.766 |
N2 |
0.000 |
0.000 |
0.547 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31G*
| hartrees |
Energy at 0K | -79.148038 |
Energy at 298.15K | -79.146846 |
HF Energy | -78.880949 |
Nuclear repulsion energy | 14.535412 |
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 MP3=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.743 |
N2 |
0.000 |
0.000 |
0.531 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability