| temp | 298.15 |
| method | RHF |
| smiles | Cc1nc(cs1)CC(=O)/N=c/2\[nH]c3ccccc3s2 |
| mol_mass | 295.08131 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.23795 |
| basis_count | 327 |
| energy_zpve | 0.31426 |
| final_inchi | InChI=1/C13H17N3OS2/c1-8-14-9(7-18-8)6-12(17)16-13-15-10-4-2-3-5-11(10)19-13/h7,10-11H,2-6H2,1H3,(H,15,16,17)/t10-,11-/m1/s1/f/h15H |
| num_occ_orb | 78 |
| energy_at_0k | -1535.126706 |
| input_smiles | Cc1scc(n1)CC(=O)/N=c\1/sc2c([nH]1)cccc2 |
| num_orbitals | 327 |
| num_virt_orb | 249 |
| final_std_inchi | InChI=1S/C13H17N3OS2/c1-8-14-9(7-18-8)6-12(17)16-13-15-10-4-2-3-5-11(10)19-13/h7,10-11H,2-6H2,1H3,(H,15,16,17)/t10-,11-/m1/s1 |
| energy_thermochem | -1535.109783 |
| entropy_thermochem | 2.208284D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1535.108839 |
| final_std_inchi_key | InChIKey=BSKYROBYZOZMLT-GHMZBOCLSA-N |
| final_isomeric_smiles | Cc1scc(CC(=O)[N][C]2N[C@@H]3CCCC[C@H]3S2)n1 |
| final_canonical_smiles | O=C(C[C]1=CS[C](=[N]1)C)[N][C]1N[C@H]2[C@H](S1)CCCC2 |
| gibbs_energy_thermochem | -1535.174679 |
| thermal_correction_to_energy | 0.331183 |
| thermal_correction_to_enthalpy | 0.332127 |
| thermal_correction_to_gibbs_energy | 0.266287 |
