| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccc(c(n1)Nc2ccc(cc2)SC)C(=S)N |
| mol_mass | 289.07074 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.70105 |
| basis_count | 323 |
| energy_zpve | 0.287782 |
| final_inchi | InChI=1/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17)/f/h17H |
| num_occ_orb | 76 |
| energy_at_0k | -1496.987824 |
| input_smiles | CSc1ccc(cc1)Nc1nc(C)ccc1C(=S)N |
| num_orbitals | 323 |
| num_virt_orb | 247 |
| final_std_inchi | InChI=1S/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17) |
| energy_thermochem | -1496.970127 |
| entropy_thermochem | 2.265806D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1496.969183 |
| final_std_inchi_key | InChIKey=GORBVGRORZSUNJ-UHFFFAOYSA-N |
| final_isomeric_smiles | CS[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C](C)[CH][CH][C]2[C](N)S |
| final_canonical_smiles | CS[C]1[CH][CH][C]([CH][CH]1)N[C]1[N][C]([CH][CH][C]1[C](S)[NH2])C |
| gibbs_energy_thermochem | -1497.036738 |
| thermal_correction_to_energy | 0.305478 |
| thermal_correction_to_enthalpy | 0.306422 |
| thermal_correction_to_gibbs_energy | 0.238867 |
