| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](CC)CO[C@@H](C)C(=O)c1ccc(s1)Cl |
| Molar mass | 302.11073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21046 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.38167 |
| InChI | InChI=1/C15H23ClO2S/c1-4-6-7-12(5-2)10-18-11(3)15(17)13-8-9-14(16)19-13/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1587.721662 |
| Input SMILES | CCCC[C@@H](CO[C@H](C(=O)c1ccc(s1)Cl)C)CC |
| Number of orbitals | 339 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C15H23ClO2S/c1-4-6-7-12(5-2)10-18-11(3)15(17)13-8-9-14(16)19-13/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1 |
| Total Energy | -1587.700417 |
| Entropy | 2.606071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1587.699472 |
| Standard InChI Key | InChIKey=WGUZTTIFBDVGLC-RYUDHWBXSA-N |
| Final Isomeric SMILES | CCCC[C@H](CC)CO[C@@H](C)C(=O)c1sc(Cl)cc1 |
| SMILES | CCCC[C@@H](CO[C@H](C(=O)C1=[CH][CH]=C(S1)Cl)C)CC |
| Gibbs energy | -1587.777172 |
| Thermal correction to Energy | 0.402916 |
| Thermal correction to Enthalpy | 0.40386 |
| Thermal correction to Gibbs energy | 0.32616 |
