| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N/C(=[NH+]\N=C\c2cc(cc(c2[O-])Br)[N+](=O)[O-])/c3ccccn3 |
| Molar mass | 439.028 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.93097 |
| Number of basis functions | 463 |
| Zero Point Vibrational Energy | 0.3326 |
| InChI | InChI=1/C19H14BrN5O3/c20-16-11-15(25(27)28)10-13(18(16)26)12-22-24-19(17-8-4-5-9-21-17)23-14-6-2-1-3-7-14/h1-12,23-24H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -3793.844285 |
| Input SMILES | Brc1cc(cc(c1[O-])/C=N/[NH+]=C(/c1ccccn1)\Nc1ccccc1)[N+](=O)[O-] |
| Number of orbitals | 463 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C19H14BrN5O3/c20-16-11-15(25(27)28)10-13(18(16)26)12-22-24-19(17-8-4-5-9-21-17)23-14-6-2-1-3-7-14/h1-12,23-24H |
| Total Energy | -3793.821838 |
| Entropy | 2.715948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3793.820894 |
| Standard InChI Key | InChIKey=YOZZDVQIPMHSMF-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C](C=NN[C](N[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][N]3)C(=O)C(=C1)Br |
| SMILES | BrC1=[CH][C]([CH][C]([CH]=N\[NH][C]([NH][C]2[CH][CH][CH][CH][CH]2)[C]2[CH][CH][CH][CH][N]2)C1=O)[N]([O])[O] |
| Gibbs energy | -3793.90187 |
| Thermal correction to Energy | 0.355047 |
| Thermal correction to Enthalpy | 0.355991 |
| Thermal correction to Gibbs energy | 0.275015 |
