| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C\2=c3cc(ccc3=[NH+]C(=O)/C2=C/4\C[C@H](NN4)c5cccc(c5)[N+](=O)[O-])Br |
| Molar mass | 489.05623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78213 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.41301 |
| InChI | InChI=1/C24H18BrN4O3/c25-16-9-10-19-18(12-16)22(14-5-2-1-3-6-14)23(24(30)26-19)21-13-20(27-28-21)15-7-4-8-17(11-15)29(31)32/h1-12,20,27-28H,13H2,(H,26,30)/t20-/m0/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -3930.861317 |
| Input SMILES | Brc1ccc2=[NH+]C(=O)/C(=C\3/NN[C@@H](C3)c3cccc(c3)[N+](=O)[O-])/C(=c2c1)c1ccccc1 |
| Number of orbitals | 531 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C24H18BrN4O3/c25-16-9-10-19-18(12-16)22(14-5-2-1-3-6-14)23(24(30)26-19)21-13-20(27-28-21)15-7-4-8-17(11-15)29(31)32/h1-12,20,27-28H,13H2,(H,26,30)/t20-/m0/s1 |
| Total Energy | -3930.837088 |
| Entropy | 2.816435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3930.836144 |
| Standard InChI Key | InChIKey=XTMZGBOHEOYLDS-FQEVSTJZSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)[C@@H]2C[C](NN2)[C]3[C]([C]4[CH][CH][CH][CH][CH]4)[C]5[CH][C](Br)[CH][CH][C]5NC3=O |
| SMILES | Br[C]1[CH][CH][C]2[C]([CH]1)[C]([C]([C]1[NH]N[C@@H](C1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)N2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3930.920116 |
| Thermal correction to Energy | 0.437238 |
| Thermal correction to Enthalpy | 0.438182 |
| Thermal correction to Gibbs energy | 0.354211 |
