| temp | 298.15 |
| method | RHF |
| smiles | CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 |
| mol_mass | 275.07285 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.64801 |
| basis_count | 315 |
| energy_zpve | 0.267355 |
| final_inchi | InChI=1/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 |
| num_occ_orb | 72 |
| energy_at_0k | -1210.073171 |
| input_smiles | CN(Cc1ccco1)Cc1onc(n1)c1ccsc1 |
| num_orbitals | 315 |
| num_virt_orb | 243 |
| final_std_inchi | InChI=1S/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 |
| energy_thermochem | -1210.057467 |
| entropy_thermochem | 2.168137D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1210.056522 |
| final_std_inchi_key | InChIKey=IJFAMLNKJVPYFK-UHFFFAOYSA-N |
| final_isomeric_smiles | CN(Cc1occc1)Cc2onc(n2)c3cscc3 |
| final_canonical_smiles | CN(CC1=[N][C](=NO1)[C]1=[CH]SC=[CH]1)CC1=[CH][CH]=CO1 |
| gibbs_energy_thermochem | -1210.121165 |
| thermal_correction_to_energy | 0.283059 |
| thermal_correction_to_enthalpy | 0.284003 |
| thermal_correction_to_gibbs_energy | 0.21936 |
