| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccsc1/C=C\2/C(=O)c3ccc(c(c3O2)C)O |
| mol_mass | 272.05072 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.51411 |
| basis_count | 313 |
| energy_zpve | 0.25189 |
| final_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- |
| num_occ_orb | 71 |
| energy_at_0k | -1196.840408 |
| input_smiles | O=C1/C(=C/c2sccc2C)/Oc2c1ccc(c2C)O |
| num_orbitals | 313 |
| num_virt_orb | 242 |
| final_std_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- |
| energy_thermochem | -1196.824231 |
| entropy_thermochem | 2.112460D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1196.823287 |
| final_std_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 |
| final_canonical_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_thermochem | -1196.88627 |
| thermal_correction_to_energy | 0.268067 |
| thermal_correction_to_enthalpy | 0.269011 |
| thermal_correction_to_gibbs_energy | 0.206028 |
