| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1/C=C\2/C(=O)c3ccc(c(c3O2)C)O |
| Molar mass | 272.05072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51411 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.251895 |
| InChI | InChI=1/C15H12O3S/c1-8-5-6-19-13(8)7-12-14(17)10-3-4-11(16)9(2)15(10)18-12/h3-7,16H,1-2H3/b12-7- |
| Number of occupied orbitals | 71 |
| Energy at 0K | -1196.840403 |
| Input SMILES | O=C1/C(=C/c2sccc2C)/Oc2c1ccc(c2C)O |
| Number of orbitals | 313 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C15H12O3S/c1-8-5-6-19-13(8)7-12-14(17)10-3-4-11(16)9(2)15(10)18-12/h3-7,16H,1-2H3/b12-7- |
| Total Energy | -1196.824229 |
| Entropy | 2.111119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1196.823285 |
| Standard InChI Key | InChIKey=WQBXFWZKAVDCSB-GHXNOFRVSA-N |
| Final Isomeric SMILES | C[C]1[C](O)[CH][CH][C]2[C]1O\C(=C/c3sccc3C)C2=O |
| SMILES | C[C]1[CH]=[CH]SC=1/C=C/1\O[C]2[C]([CH][CH][C]([C]2C)O)C1=O |
| Gibbs energy | -1196.886228 |
| Thermal correction to Energy | 0.268069 |
| Thermal correction to Enthalpy | 0.269013 |
| Thermal correction to Gibbs energy | 0.20607 |
