| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](CNC(=O)CSc1c(c(cc(n1)C)C)C(=O)[O-])c2ccc(cc2Cl)Cl |
| Molar mass | 453.08065 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01861 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.437511 |
| InChI | InChI=1/C21H23Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)/t14-/m1/s1/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2458.229854 |
| Input SMILES | CCC[C@@H](c1ccc(cc1Cl)Cl)CNC(=O)CSc1nc(C)cc(c1C(=O)[O-])C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C21H23Cl2N2O3S/c1-4-5-14(16-7-6-15(22)9-17(16)23)10-24-18(26)11-29-20-19(21(27)28)12(2)8-13(3)25-20/h6-9,14H,4-5,10-11H2,1-3H3,(H,24,26)/t14-/m1/s1 |
| Total Energy | -2458.201323 |
| Entropy | 3.177327D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2458.200378 |
| Standard InChI Key | InChIKey=OTLLDRCXCPTFES-CQSZACIVSA-N |
| Final Isomeric SMILES | CCC[C@H](CNC(=O)CS[C]1[N][C](C)[CH][C](C)[C]1[C]([O])[O])[C]2[CH][CH][C](Cl)[CH][C]2Cl |
| SMILES | CCC[C@@H]([C]1[CH][CH][C]([CH][C]1Cl)Cl)CNC(=O)CS[C]1[N][C]([CH][C]([C]1[C]([O])[O])C)C |
| Gibbs energy | -2458.29511 |
| Thermal correction to Energy | 0.466042 |
| Thermal correction to Enthalpy | 0.466987 |
| Thermal correction to Gibbs energy | 0.372255 |
