| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2C(=CSC2=N1)/C=C(/N[C@@H](C)c3ccccc3)\[O-])c4ccc(cc4)Cl)C(=O)OC(C)(C)C |
| Molar mass | 522.16182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.0624 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.557294 |
| InChI | InChI=1/C28H29ClN3O3S/c1-17(19-9-7-6-8-10-19)30-23(33)15-22-16-36-27-31-18(2)24(26(34)35-28(3,4)5)25(32(22)27)20-11-13-21(29)14-12-20/h6-17,25H,1-5H3,(H,30,33)/t17-,25-/m0/s1/f/h30H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2321.608454 |
| Input SMILES | [O-]/C(=C\C1=CSC2=NC(=C([C@@H](N12)c1ccc(cc1)Cl)C(=O)OC(C)(C)C)C)/N[C@H](c1ccccc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H29ClN3O3S/c1-17(19-9-7-6-8-10-19)30-23(33)15-22-16-36-27-31-18(2)24(26(34)35-28(3,4)5)25(32(22)27)20-11-13-21(29)14-12-20/h6-17,25H,1-5H3,(H,30,33)/t17-,25-/m0/s1 |
| Total Energy | -2321.575905 |
| Entropy | 3.428174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2321.574961 |
| Standard InChI Key | InChIKey=KWYGTQQVFXAJIM-GKVSMKOHSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])N[C@@H](C)[C]3[CH][CH][CH][CH][CH]3)N2[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C]1C(=O)OC(C)(C)C |
| SMILES | [O][C]([CH][C]1=CS[C]2[N]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)Cl)[C]([C]([N]2)C)[C](=O)OC(C)(C)C)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2321.677172 |
| Thermal correction to Energy | 0.589844 |
| Thermal correction to Enthalpy | 0.590788 |
| Thermal correction to Gibbs energy | 0.488576 |
