| temp | 298.15 |
| method | RHF |
| smiles | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\2/[nH]cn[nH]2 |
| mol_mass | 282.11505 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.46597 |
| basis_count | 325 |
| energy_zpve | 0.327619 |
| final_inchi | InChI=1/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1/f/h13,16H |
| num_occ_orb | 75 |
| energy_at_0k | -1229.583104 |
| input_smiles | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\1/[nH]cn[nH]1 |
| num_orbitals | 325 |
| num_virt_orb | 250 |
| final_std_inchi | InChI=1S/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1 |
| energy_thermochem | -1229.564349 |
| entropy_thermochem | 2.374040D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1229.563404 |
| final_std_inchi_key | InChIKey=PAMGQMLZQSCLIU-SSDOTTSWSA-N |
| final_isomeric_smiles | C[C@@H]1CC(=C(C)S1)C(=O)CCC(=O)[N][C]2NCNN2 |
| final_canonical_smiles | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)[N][C]1NCNN1 |
| gibbs_energy_thermochem | -1229.634186 |
| thermal_correction_to_energy | 0.346374 |
| thermal_correction_to_enthalpy | 0.347319 |
| thermal_correction_to_gibbs_energy | 0.276537 |
