| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cccc2S(=O)(=O)Nc3ccc(cc3)[N+](=O)[O-])c(c1)NC(=O)/C=C/c4cc(cc(c4)O)O |
| Molar mass | 505.09437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87901 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.440582 |
| InChI | InChI=1/C25H21N3O7S/c29-19-13-16(14-20(30)15-19)7-12-25(31)26-23-5-1-4-22-21(23)3-2-6-24(22)36(34,35)27-17-8-10-18(11-9-17)28(32)33/h1-15,27,29-30,32-33H,(H,26,31)/b12-7+/f/h26H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2042.036446 |
| Input SMILES | Oc1cc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)Nc2ccc(cc2)[N+](=O)[O-])cc(c1)O |
| Number of orbitals | 582 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C25H21N3O7S/c29-19-13-16(14-20(30)15-19)7-12-25(31)26-23-5-1-4-22-21(23)3-2-6-24(22)36(34,35)27-17-8-10-18(11-9-17)28(32)33/h1-15,27,29-30,32-33H,(H,26,31)/b12-7+ |
| Total Energy | -2042.007374 |
| Entropy | 3.233741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2042.00643 |
| Standard InChI Key | InChIKey=SPEYIVNCUFHYKR-KPKJPENVSA-N |
| Final Isomeric SMILES | ON(O)c1ccc(N[S](=O)(=O)c2cccc3c(NC(=O)/C=C/c4cc(O)cc(O)c4)cccc23)cc1 |
| SMILES | Oc1cc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)Nc2ccc(cc2)N(O)O)cc(c1)O |
| Gibbs energy | -2042.102844 |
| Thermal correction to Energy | 0.469654 |
| Thermal correction to Enthalpy | 0.470598 |
| Thermal correction to Gibbs energy | 0.374183 |
