| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C(=N/S(=O)(=O)c2ccc(cc2)/N=C\3/C=C(C(=O)c4c3cccc4)[O-])/[O-] |
| Molar mass | 430.06234 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.1707 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.346652 |
| InChI | InChI=1/C23H14N2O5S/c26-21-14-20(18-8-4-5-9-19(18)22(21)27)24-16-10-12-17(13-11-16)31(29,30)25-23(28)15-6-2-1-3-7-15/h1-14H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1759.450819 |
| Input SMILES | [O-]/C(=N\S(=O)(=O)c1ccc(cc1)/N=C\1/C=C([O-])C(=O)c2c1cccc2)/c1ccccc1 |
| Number of orbitals | 497 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C23H14N2O5S/c26-21-14-20(18-8-4-5-9-19(18)22(21)27)24-16-10-12-17(13-11-16)31(29,30)25-23(28)15-6-2-1-3-7-15/h1-14H |
| Total Energy | -1759.427329 |
| Entropy | 2.797585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.426385 |
| Standard InChI Key | InChIKey=IPRAZFPDTNABOY-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N]C(=O)[C]1[CH][CH][CH][CH][CH]1)[C]2[CH][CH][C]([CH][CH]2)[N][C]3[CH]C(=O)C(=O)[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=[C]1[CH][C]([N][C]2[CH][CH][C]([CH][CH]2)[S]([N][C](=O)[C]2[CH][CH][CH][CH][CH]2)([O])[O])[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1759.509795 |
| Thermal correction to Energy | 0.370143 |
| Thermal correction to Enthalpy | 0.371087 |
| Thermal correction to Gibbs energy | 0.287676 |
