| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)Cl)NC(=O)CSc2nc3cc([nH]c3c(=O)n2Cc4ccccc4)c5ccccc5 |
| Molar mass | 514.12303 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4763 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.491933 |
| InChI | InChI=1/C28H27ClN4O2S/c1-18-12-13-22(21(29)14-18)30-25(34)17-36-28-32-24-15-23(20-10-6-3-7-11-20)31-26(24)27(35)33(28)16-19-8-4-2-5-9-19/h2-14,23-24,26,31H,15-17H2,1H3,(H,30,34)/t23-,24-,26-/m1/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2297.782464 |
| Input SMILES | O=C(Nc1ccc(cc1Cl)C)CSc1nc2cc([nH]c2c(=O)n1Cc1ccccc1)c1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C28H27ClN4O2S/c1-18-12-13-22(21(29)14-18)30-25(34)17-36-28-32-24-15-23(20-10-6-3-7-11-20)31-26(24)27(35)33(28)16-19-8-4-2-5-9-19/h2-14,23-24,26,31H,15-17H2,1H3,(H,30,34)/t23-,24-,26-/m1/s1 |
| Total Energy | -2297.752636 |
| Entropy | 3.359450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2297.751692 |
| Standard InChI Key | InChIKey=WJBPCLDSXSLAIW-DGWZTRNLSA-N |
| Final Isomeric SMILES | Cc1ccc(NC(=O)CSC2=N[C@@H]3C[C@@H](N[C@H]3C(=O)N2Cc4ccccc4)c5ccccc5)c(Cl)c1 |
| SMILES | O=C(Nc1ccc(cc1Cl)C)CSC1=N[C@@H]2C[C@@H](N[C@H]2C(=O)N1Cc1ccccc1)c1ccccc1 |
| Gibbs energy | -2297.851854 |
| Thermal correction to Energy | 0.521761 |
| Thermal correction to Enthalpy | 0.522705 |
| Thermal correction to Gibbs energy | 0.422543 |
