| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)OCC(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N[C@H]4CCS(=O)(=O)C4)C |
| Molar mass | 490.15962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99957 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.554586 |
| InChI | InChI=1/C24H30N2O5S2/c1-14-4-5-19-20(11-14)32-24(22(19)23(28)25-17-6-7-33(29,30)13-17)26-21(27)12-31-18-9-15(2)8-16(3)10-18/h8-10,14,17H,4-7,11-13H2,1-3H3,(H,25,28)(H,26,27)/t14-,17+/m1/s1/f/h25-26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2203.957232 |
| Input SMILES | C[C@@H]1CCc2c(C1)sc(c2C(=O)N[C@H]1CCS(=O)(=O)C1)NC(=O)COc1cc(C)cc(c1)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H30N2O5S2/c1-14-4-5-19-20(11-14)32-24(22(19)23(28)25-17-6-7-33(29,30)13-17)26-21(27)12-31-18-9-15(2)8-16(3)10-18/h8-10,14,17H,4-7,11-13H2,1-3H3,(H,25,28)(H,26,27)/t14-,17+/m1/s1 |
| Total Energy | -2203.926099 |
| Entropy | 3.409592D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2203.925154 |
| Standard InChI Key | InChIKey=KPSOQDNRCKZRNQ-PBHICJAKSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)OCC(=O)N[C]2SC3=C(CC[C@@H](C)C3)[C]2C(=O)N[C@H]4CC[S](=O)(=O)C4 |
| SMILES | C[C@@H]1CC[C]2=C(C1)S[C]([C]2C(=O)N[C@H]1CCS(=O)(=O)C1)NC(=O)CO[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -2204.026811 |
| Thermal correction to Energy | 0.585719 |
| Thermal correction to Enthalpy | 0.586663 |
| Thermal correction to Gibbs energy | 0.485006 |
