| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)N(Cc2ccc(cc2Cl)Cl)[C@@H]3CCS(=O)(=O)C3)[N+](=O)[O-] |
| Molar mass | 442.0157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69616 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.35058 |
| InChI | InChI=1/C18H16Cl2N2O5S/c19-14-4-1-13(17(20)9-14)10-21(16-7-8-28(26,27)11-16)18(23)12-2-5-15(6-3-12)22(24)25/h1-6,9,16H,7-8,10-11H2/t16-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2490.085648 |
| Input SMILES | Clc1ccc(c(c1)Cl)CN(C(=O)c1ccc(cc1)[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C18H16Cl2N2O5S/c19-14-4-1-13(17(20)9-14)10-21(16-7-8-28(26,27)11-16)18(23)12-2-5-15(6-3-12)22(24)25/h1-6,9,16H,7-8,10-11H2/t16-/m1/s1 |
| Total Energy | -2490.062028 |
| Entropy | 2.792722D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2490.061084 |
| Standard InChI Key | InChIKey=MLRZWLHNIGBDEB-MRXNPFEDSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C[C]2[CH][CH][C](Cl)[CH][C]2Cl)[C@@H]3CC[S]([O])(=O)C3 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)CN(C(=O)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C@@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -2490.144349 |
| Thermal correction to Energy | 0.3742 |
| Thermal correction to Enthalpy | 0.375144 |
| Thermal correction to Gibbs energy | 0.291879 |
