| temp | 298.15 |
| method | RHF |
| smiles | Cn1cc(cn1)c2nc(cs2)CSc3nnc(s3)N |
| mol_mass | 310.01291 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.03467 |
| basis_count | 317 |
| energy_zpve | 0.222295 |
| final_inchi | InChI=1/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14)/f/h11H2 |
| num_occ_orb | 80 |
| energy_at_0k | -1903.433832 |
| input_smiles | Cn1ncc(c1)c1scc(n1)CSc1nnc(s1)N |
| num_orbitals | 317 |
| num_virt_orb | 237 |
| final_std_inchi | InChI=1S/C10H10N6S3/c1-16-3-6(2-12-16)8-13-7(4-17-8)5-18-10-15-14-9(11)19-10/h2-4H,5H2,1H3,(H2,11,14) |
| energy_thermochem | -1903.416605 |
| entropy_thermochem | 2.304176D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1903.415661 |
| final_std_inchi_key | InChIKey=GRJDPWOXSHQIGD-UHFFFAOYSA-N |
| final_isomeric_smiles | CN1[CH][C]([CH][N]1)c2scc(CSc3sc(N)nn3)n2 |
| final_canonical_smiles | Nc1nnc(s1)SC[C]1=CSC(=[N]1)[C]1[CH][N][N]([CH]1)C |
| gibbs_energy_thermochem | -1903.48436 |
| thermal_correction_to_energy | 0.239522 |
| thermal_correction_to_enthalpy | 0.240467 |
| thermal_correction_to_gibbs_energy | 0.171768 |
