| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+]C(=NNC(=c2c1)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)Br |
| Molar mass | 435.04566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95057 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.361809 |
| InChI | InChI=1/C21H16BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3,(H,23,25)/f/h23H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -3741.252027 |
| Input SMILES | Cc1ccc2=[NH+]C(=NNC(=c2c1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)Br |
| Number of orbitals | 467 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C21H16BrN4O2/c1-13-2-11-19-18(12-13)20(14-5-9-17(10-6-14)26(27)28)24-25-21(23-19)15-3-7-16(22)8-4-15/h2-12,24H,1H3,(H,23,25) |
| Total Energy | -3741.230223 |
| Entropy | 2.611303D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3741.229279 |
| Standard InChI Key | InChIKey=HXSVWIRHVIEOBS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2NC(=NN[C]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])[C]2[CH]1)[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)[C]([NH]N=C(N2)[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O] |
| Gibbs energy | -3741.307135 |
| Thermal correction to Energy | 0.383613 |
| Thermal correction to Enthalpy | 0.384557 |
| Thermal correction to Gibbs energy | 0.306701 |
