Jump to
S2C1
Energy calculated at G2
| hartrees |
Energy at 0K | -79.281915 |
Energy at 298.15K | -79.278607 |
HF Energy | -78.990157 |
Nuclear repulsion energy | 14.326911 |
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=FULL/6-31G*
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 G2
| hartrees |
Energy at 0K | -79.284787 |
Energy at 298.15K | -79.281480 |
HF Energy | -78.882617 |
Nuclear repulsion energy | 14.944890 |
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=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.773 |
N2 |
0.000 |
0.000 |
0.552 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability