| temp | 298.15 |
| method | RHF |
| smiles | CC1N(C=N)C1(C)C1C(N)C1N |
| mol_mass | 168.1375 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.35416 |
| basis_count | 212 |
| energy_zpve | 0.265184 |
| final_inchi | InChI=1/C8H18N4/c1-4-8(2,12(4)3-9)5-6(10)7(5)11/h4-7H,3,9-11H2,1-2H3/t4-,5-,6+,7-,8+,12?/m1/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -529.677356 |
| input_smiles | CC1N(C=N)C1(C)C1C(N)C1N |
| num_orbitals | 212 |
| num_virt_orb | 166 |
| final_std_inchi | InChI=1S/C8H18N4/c1-4-8(2,12(4)3-9)5-6(10)7(5)11/h4-7H,3,9-11H2,1-2H3/t4-,5-,6+,7-,8+,12?/m1/s1 |
| energy_thermochem | -529.664753 |
| entropy_thermochem | 1.747543D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -529.663809 |
| final_std_inchi_key | InChIKey=QRKBCHLRIAZKIB-KHEZQGRRSA-N |
| final_isomeric_smiles | C[C@H]1N(CN)[C@]1(C)[C@H]2[C@@H](N)[C@H]2N |
| final_canonical_smiles | NCN1[C@@H]([C@@]1(C)[C@@H]1[C@@H]([C@@H]1N)N)C |
| gibbs_energy_thermochem | -529.715912 |
| thermal_correction_to_energy | 0.277788 |
| thermal_correction_to_enthalpy | 0.278732 |
| thermal_correction_to_gibbs_energy | 0.226629 |
