| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2c1N[C@H]([C@@H]3[C@@H]2C=CC3)c4c5ccccc5cc6c4cccc6)[N+](=O)[O-] |
| Molar mass | 406.16813 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.79302 |
| Number of basis functions | 509 |
| Zero Point Vibrational Energy | 0.461035 |
| InChI | InChI=1/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1293.270733 |
| Input SMILES | Cc1ccc(c2c1N[C@H]([C@@H]1[C@@H]2C=CC1)c1c2ccccc2cc2c1cccc2)[N+](=O)[O-] |
| Number of orbitals | 509 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C27H22N2O2/c1-16-13-14-23(29(30)31)25-21-11-6-12-22(21)27(28-26(16)25)24-19-9-4-2-7-17(19)15-18-8-3-5-10-20(18)24/h2-11,13-15,21-22,27-28H,12H2,1H3/t21-,22-,27+/m0/s1 |
| Total Energy | -1293.248495 |
| Entropy | 2.509710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1293.247551 |
| Standard InChI Key | InChIKey=HCYIVZMKLCIMFT-BCQCSXDESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]2[C]1N[C@@H]([C]3[C]4C=CC=C[C]4[CH][C]5C=CC=C[C]35)[C@H]6CC=C[C@H]26)N([O])[O] |
| SMILES | C[C]1[CH][CH][C]([C]2[C]1N[C@H]([C@@H]1[C@@H]2C=CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)[N]([O])[O] |
| Gibbs energy | -1293.322378 |
| Thermal correction to Energy | 0.483273 |
| Thermal correction to Enthalpy | 0.484217 |
| Thermal correction to Gibbs energy | 0.409391 |
