| temp | 298.15 |
| method | RHF |
| smiles | CC(C)(C)c1nnc(s1)NC(=O)N2CCNC(=O)C2 |
| mol_mass | 283.1103 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.99496 |
| basis_count | 323 |
| energy_zpve | 0.31553 |
| final_inchi | InChI=1/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18)/f/h12-13H |
| num_occ_orb | 75 |
| energy_at_0k | -1245.628859 |
| input_smiles | O=C1NCCN(C1)C(=O)Nc1nnc(s1)C(C)(C)C |
| num_orbitals | 323 |
| num_virt_orb | 248 |
| final_std_inchi | InChI=1S/C11H17N5O2S/c1-11(2,3)8-14-15-9(19-8)13-10(18)16-5-4-12-7(17)6-16/h4-6H2,1-3H3,(H,12,17)(H,13,15,18) |
| energy_thermochem | -1245.610861 |
| entropy_thermochem | 2.272950D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1245.609916 |
| final_std_inchi_key | InChIKey=WUJYINCFHNEDMW-UHFFFAOYSA-N |
| final_isomeric_smiles | CC(C)(C)c1sc(NC(=O)N2CCNC(=O)C2)nn1 |
| final_canonical_smiles | O=C(N1CC[NH][C](=O)C1)N[C]1=NN=C(S1)C(C)(C)C |
| gibbs_energy_thermochem | -1245.677684 |
| thermal_correction_to_energy | 0.333528 |
| thermal_correction_to_enthalpy | 0.334472 |
| thermal_correction_to_gibbs_energy | 0.266705 |
