| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1C1=NCCCN1 |
| mol_mass | 166.12185 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.06736 |
| basis_count | 208 |
| energy_zpve | 0.244855 |
| final_inchi | InChI=1/C8H18N4/c1-6-7(12-5-11-6)8-9-3-2-4-10-8/h6-12H,2-5H2,1H3/t6-,7-/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -528.629159 |
| input_smiles | CC1N=CNC1C1=NCCCN1 |
| num_orbitals | 208 |
| num_virt_orb | 163 |
| final_std_inchi | InChI=1S/C8H18N4/c1-6-7(12-5-11-6)8-9-3-2-4-10-8/h6-12H,2-5H2,1H3/t6-,7-/m1/s1 |
| energy_thermochem | -528.618759 |
| entropy_thermochem | 1.614020D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -528.617815 |
| final_std_inchi_key | InChIKey=HCLVSDBNLJGCFB-RNFRBKRXSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1C2NCCCN2 |
| final_canonical_smiles | C[C@H]1NCN[C@H]1C1NCCCN1 |
| gibbs_energy_thermochem | -528.665937 |
| thermal_correction_to_energy | 0.255255 |
| thermal_correction_to_enthalpy | 0.256199 |
| thermal_correction_to_gibbs_energy | 0.208077 |
