| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2c5ccc(cc5)Cl)Cl |
| Molar mass | 500.01868 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98432 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.398649 |
| InChI | InChI=1/C24H18Cl2N2O2S2/c25-15-7-5-14(6-8-15)19(29)13-31-24-27-22-21(18-3-1-2-4-20(18)32-22)23(30)28(24)17-11-9-16(26)10-12-17/h5-12H,1-4,13H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2891.571493 |
| Input SMILES | Clc1ccc(cc1)C(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C24H18Cl2N2O2S2/c25-15-7-5-14(6-8-15)19(29)13-31-24-27-22-21(18-3-1-2-4-20(18)32-22)23(30)28(24)17-11-9-16(26)10-12-17/h5-12H,1-4,13H2 |
| Total Energy | -2891.545214 |
| Entropy | 2.978098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2891.54427 |
| Standard InChI Key | InChIKey=VADRNMTXXRLPRG-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][C]3SC4=C(CCCC4)[C]3C2=O)SCC(=O)[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)Cl)CCCC3 |
| Gibbs energy | -2891.633062 |
| Thermal correction to Energy | 0.424928 |
| Thermal correction to Enthalpy | 0.425872 |
| Thermal correction to Gibbs energy | 0.33708 |
