| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1C1(N)CC(N)C1 |
| mol_mass | 168.1375 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.60124 |
| basis_count | 212 |
| energy_zpve | 0.268128 |
| final_inchi | InChI=1/C8H18N4/c1-5-7(12-4-11-5)8(10)2-6(9)3-8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8-/m1/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -529.72495 |
| input_smiles | CC1N=CNC1C1(N)CC(N)C1 |
| num_orbitals | 212 |
| num_virt_orb | 166 |
| final_std_inchi | InChI=1S/C8H18N4/c1-5-7(12-4-11-5)8(10)2-6(9)3-8/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8-/m1/s1 |
| energy_thermochem | -529.713699 |
| entropy_thermochem | 1.652759D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -529.712755 |
| final_std_inchi_key | InChIKey=FTDPQWPWNRQARU-WCTZXXKLSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1[C@@]2(N)C[C@@H](N)C2 |
| final_canonical_smiles | N[C@@H]1C[C@](C1)(N)[C@@H]1NCN[C@@H]1C |
| gibbs_energy_thermochem | -529.762032 |
| thermal_correction_to_energy | 0.279378 |
| thermal_correction_to_enthalpy | 0.280322 |
| thermal_correction_to_gibbs_energy | 0.231045 |
