| temp | 298.15 |
| method | RHF |
| smiles | CC1N=C(NC1=C)C1=NCCN1 |
| mol_mass | 164.1062 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.49944 |
| basis_count | 204 |
| energy_zpve | 0.217439 |
| final_inchi | InChI=1/C8H18N4/c1-5-6(2)12-8(11-5)7-9-3-4-10-7/h5-12H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -527.482866 |
| input_smiles | CC1N=C(NC1=C)C1=NCCN1 |
| num_orbitals | 204 |
| num_virt_orb | 160 |
| final_std_inchi | InChI=1S/C8H18N4/c1-5-6(2)12-8(11-5)7-9-3-4-10-7/h5-12H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| energy_thermochem | -527.472339 |
| entropy_thermochem | 1.622975D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -527.471395 |
| final_std_inchi_key | InChIKey=CZTLDZKQPXQFQX-PHDIDXHHSA-N |
| final_isomeric_smiles | C[C@H]1N[C@H](N[C@@H]1C)C2NCCN2 |
| final_canonical_smiles | C[C@H]1N[C@H](N[C@@H]1C)C1NCCN1 |
| gibbs_energy_thermochem | -527.519784 |
| thermal_correction_to_energy | 0.227966 |
| thermal_correction_to_enthalpy | 0.22891 |
| thermal_correction_to_gibbs_energy | 0.180521 |
