| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O |
| Molar mass | 300.00973 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9827 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.237071 |
| InChI | InChI=1/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1/f/h14H |
| Number of occupied orbitals | 78 |
| Energy at 0K | -1671.557063 |
| Input SMILES | [O-]C(=O)[C@@]1(CSCC1)NC(=O)c1ccc(c(c1)Cl)O |
| Number of orbitals | 315 |
| Number of virtual orbitals | 237 |
| Standard InChI | InChI=1S/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1 |
| Total Energy | -1671.540754 |
| Entropy | 2.142277D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.53981 |
| Standard InChI Key | InChIKey=YUOSJMDAYPQLJJ-GFCCVEGCSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@]1(CCSC1)NC(=O)[C]2[CH][CH][C](O)[C](Cl)[CH]2 |
| SMILES | O=[C]([O])[C@@]1(CSCC1)[NH][C](=O)[C]1[CH][CH][C]([C]([CH]1)Cl)O |
| Gibbs energy | -1671.603682 |
| Thermal correction to Energy | 0.25338 |
| Thermal correction to Enthalpy | 0.254324 |
| Thermal correction to Gibbs energy | 0.190452 |
