| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(sc1C)C(=O)N[C@H](C)c2cccc(c2)Cl |
| Molar mass | 293.06411 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54026 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.29816 |
| InChI | InChI=1/C15H16ClNOS/c1-9-7-14(19-11(9)3)15(18)17-10(2)12-5-4-6-13(16)8-12/h4-8,10H,1-3H3,(H,17,18)/t10-/m1/s1/f/h17H |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1563.366572 |
| Input SMILES | Clc1cccc(c1)[C@H](NC(=O)c1sc(c(c1)C)C)C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C15H16ClNOS/c1-9-7-14(19-11(9)3)15(18)17-10(2)12-5-4-6-13(16)8-12/h4-8,10H,1-3H3,(H,17,18)/t10-/m1/s1 |
| Total Energy | -1563.347991 |
| Entropy | 2.373436D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1563.347047 |
| Standard InChI Key | InChIKey=CDMDQUFBQTXBDO-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)c1sc(C)c(C)c1)[C]2[CH][CH][CH][C](Cl)[CH]2 |
| SMILES | O=C(C1=[CH][C](=C(S1)C)C)N[C@@H]([C]1[CH][CH][CH][C]([CH]1)Cl)C |
| Gibbs energy | -1563.417811 |
| Thermal correction to Energy | 0.316741 |
| Thermal correction to Enthalpy | 0.317685 |
| Thermal correction to Gibbs energy | 0.246921 |
