| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)[O-] |
| Molar mass | 481.99755 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.53805 |
| Number of basis functions | 525 |
| Zero Point Vibrational Energy | 0.31572 |
| InChI | InChI=1/C22H11ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18H/t18-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2328.998788 |
| Input SMILES | [O-]C(=O)c1cccc(c1)N1C(=O)C(=C([C@H]1c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)c1cccs1)[O-] |
| Number of orbitals | 525 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H11ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18H/t18-/m1/s1 |
| Total Energy | -2328.972522 |
| Entropy | 3.005702D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2328.971577 |
| Standard InChI Key | InChIKey=SDXYZNORDQEPRQ-GOSISDBHSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1Cl)[C@@H]2[C](C(=O)C(=O)N2[C]3[CH][CH][CH][C]([CH]3)C([O])=O)C(=O)c4sccc4 |
| SMILES | O=[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl)[C]1[CH][CH][CH][C]([CH]1)[C]([O])=O)C1=[CH][CH]=CS1 |
| Gibbs energy | -2329.061192 |
| Thermal correction to Energy | 0.341987 |
| Thermal correction to Enthalpy | 0.342931 |
| Thermal correction to Gibbs energy | 0.253316 |
