| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N2C(=N/C(=C\c3cccc(c3)[N+](=O)[O-])/C2=O)c4ccc(cc4)Br |
| Molar mass | 447.02185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.27139 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.340906 |
| InChI | InChI=1/C22H14BrN3O3/c23-17-11-9-16(10-12-17)21-24-20(14-15-5-4-8-19(13-15)26(28)29)22(27)25(21)18-6-2-1-3-7-18/h1-14H/b20-14- |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3798.641862 |
| Input SMILES | Brc1ccc(cc1)C1=N/C(=C\c2cccc(c2)[N+](=O)[O-])/C(=O)N1c1ccccc1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C22H14BrN3O3/c23-17-11-9-16(10-12-17)21-24-20(14-15-5-4-8-19(13-15)26(28)29)22(27)25(21)18-6-2-1-3-7-18/h1-14H/b20-14- |
| Total Energy | -3798.619837 |
| Entropy | 2.665974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3798.618893 |
| Standard InChI Key | InChIKey=AHAGDLBOHDFYJJ-ZHZULCJRSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)\C=C2/N=C([C]3[CH][CH][C](Br)[CH][CH]3)N([C]4[CH][CH][CH][CH][CH]4)C2=O |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)C1=N/C(=C\[C]2[CH][CH][CH][C]([CH]2)[N]([O])[O])/C(=O)N1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3798.698379 |
| Thermal correction to Energy | 0.362931 |
| Thermal correction to Enthalpy | 0.363875 |
| Thermal correction to Gibbs energy | 0.284389 |
