Jump to
S2C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -79.181439 |
Energy at 298.15K | -79.180248 |
HF Energy | -78.989686 |
Nuclear repulsion energy | 14.116012 |
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 MP3/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.767 |
N2 |
0.000 |
0.000 |
0.548 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -79.140446 |
Energy at 298.15K | -79.139255 |
HF Energy | -78.880780 |
Nuclear repulsion energy | 14.514850 |
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 MP3/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.744 |
N2 |
0.000 |
0.000 |
0.532 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability