| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])[O-])/C=N/c3ccc4c5c3cccc5CC4)Cl |
| Molar mass | 441.1006 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.64553 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.407011 |
| InChI | InChI=1/C26H18ClN2O3/c27-22-7-2-1-4-19(22)12-16-13-20(26(30)24(14-16)29(31)32)15-28-23-11-10-18-9-8-17-5-3-6-21(23)25(17)18/h1-7,10-11,13-15H,8-9,12H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1787.535069 |
| Input SMILES | Clc1ccccc1Cc1cc(/C=N/c2ccc3c4c2cccc4CC3)c(c(c1)[N+](=O)[O-])[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C26H18ClN2O3/c27-22-7-2-1-4-19(22)12-16-13-20(26(30)24(14-16)29(31)32)15-28-23-11-10-18-9-8-17-5-3-6-21(23)25(17)18/h1-7,10-11,13-15H,8-9,12H2 |
| Total Energy | -1787.510751 |
| Entropy | 2.855911D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1787.509807 |
| Standard InChI Key | InChIKey=ZPTSDCNFODCODU-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][C](C=N[C]2[CH]C=C3CCC4=C[CH][CH][C]2[C]34)C1=O)C[C]5[CH][CH][CH][CH][C]5Cl |
| SMILES | Cl[C]1[CH][CH][CH][CH][C]1C[C]1[CH][C](/C=N/[C]2[CH][CH]=[C]3[C]4[C]2[CH][CH][CH]=[C]4CC3)C(=O)[C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1787.594956 |
| Thermal correction to Energy | 0.431329 |
| Thermal correction to Enthalpy | 0.432273 |
| Thermal correction to Gibbs energy | 0.347124 |
