| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)NC(=O)[C@@H](N2S(=O)(=O)c3ccc(cc3)Cl)CC(=O)Nc4ccc(cc4)Cl |
| Molar mass | 489.03168 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6412 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.389181 |
| InChI | InChI=1/C22H17Cl2N3O4S/c23-14-5-9-16(10-6-14)25-21(28)13-20-22(29)26-18-3-1-2-4-19(18)27(20)32(30,31)17-11-7-15(24)8-12-17/h1-12,20H,13H2,(H,25,28)(H,26,29)/t20-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2621.855854 |
| Input SMILES | Clc1ccc(cc1)NC(=O)C[C@H]1C(=O)Nc2c(N1S(=O)(=O)c1ccc(cc1)Cl)cccc2 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C22H17Cl2N3O4S/c23-14-5-9-16(10-6-14)25-21(28)13-20-22(29)26-18-3-1-2-4-19(18)27(20)32(30,31)17-11-7-15(24)8-12-17/h1-12,20H,13H2,(H,25,28)(H,26,29)/t20-/m0/s1 |
| Total Energy | -2621.830067 |
| Entropy | 2.976555D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2621.829123 |
| Standard InChI Key | InChIKey=CPOYZCXQUOLBOM-FQEVSTJZSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@@H]2N([C]3[CH][CH][CH][CH][C]3NC2=O)[S](=O)(=O)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[C@H]1C(=O)N[C]2[C]([CH][CH][CH][CH]2)N1S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2621.917869 |
| Thermal correction to Energy | 0.414968 |
| Thermal correction to Enthalpy | 0.415912 |
| Thermal correction to Gibbs energy | 0.327166 |
