| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(sc(c2C(=O)N[C@H]3CCS(=O)(=O)C3)NC(=O)c4ccc(cc4)Cl)C1 |
| Molar mass | 508.12573 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25943 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.541807 |
| InChI | InChI=1/C24H29ClN2O4S2/c1-24(2,3)15-6-9-18-19(12-15)32-23(27-21(28)14-4-7-16(25)8-5-14)20(18)22(29)26-17-10-11-33(30,31)13-17/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,17+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2588.017477 |
| Input SMILES | Clc1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C2)C(C)(C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H29ClN2O4S2/c1-24(2,3)15-6-9-18-19(12-15)32-23(27-21(28)14-4-7-16(25)8-5-14)20(18)22(29)26-17-10-11-33(30,31)13-17/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,17+/m1/s1 |
| Total Energy | -2587.987481 |
| Entropy | 3.234748D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2587.986537 |
| Standard InChI Key | InChIKey=QYACGNQIJPBAEI-WBVHZDCISA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H]1CCC2=C(C1)S[C](NC(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)[C]2C(=O)N[C@H]4CC[S](=O)(=O)C4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1SC2=[C]([C]1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@H](C2)C(C)(C)C |
| Gibbs energy | -2588.082981 |
| Thermal correction to Energy | 0.571803 |
| Thermal correction to Enthalpy | 0.572747 |
| Thermal correction to Gibbs energy | 0.476303 |
