| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=c3cc(ccc3=[NH+]C(=O)[C@H]2NC(=O)CNS(=O)(=O)c4ccccc4)Cl |
| Molar mass | 468.07848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.38756 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.417943 |
| InChI | InChI=1/C23H19ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22H,14H2,(H,26,29)(H,27,28)(H,25,30,31)/t22-/m0/s1/f/h25-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2201.137271 |
| Input SMILES | O=C(N[C@@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl)CNS(=O)(=O)c1ccccc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C23H19ClN3O4S/c24-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)22(23(29)26-19)27-20(28)14-25-32(30,31)17-9-5-2-6-10-17/h1-13,22H,14H2,(H,26,29)(H,27,28)(H,25,30,31)/t22-/m0/s1 |
| Total Energy | -2201.11168 |
| Entropy | 2.923663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2201.110736 |
| Standard InChI Key | InChIKey=OMNXTLKFPAHUMU-QFIPXVFZSA-N |
| Final Isomeric SMILES | [O][S](=O)(NCC(=O)N[C@H]1[C]([C]2[CH][CH][CH][CH][CH]2)[C]3C=C(Cl)[CH][CH][C]3NC1=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N[C@@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH]=[C]([CH][CH]2)Cl)CN[S@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2201.197905 |
| Thermal correction to Energy | 0.443534 |
| Thermal correction to Enthalpy | 0.444479 |
| Thermal correction to Gibbs energy | 0.357309 |
