| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)C(N)C1CC1CN=CN1 |
| mol_mass | 168.1375 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.38028 |
| basis_count | 212 |
| energy_zpve | 0.267118 |
| final_inchi | InChI=1/C8H18N4/c1-8(10)6(7(8)9)2-5-3-11-4-12-5/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8-/m0/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -529.717428 |
| input_smiles | CC1(N)C(N)C1CC1CN=CN1 |
| num_orbitals | 212 |
| num_virt_orb | 166 |
| final_std_inchi | InChI=1S/C8H18N4/c1-8(10)6(7(8)9)2-5-3-11-4-12-5/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8-/m0/s1 |
| energy_thermochem | -529.705296 |
| entropy_thermochem | 1.737582D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -529.704352 |
| final_std_inchi_key | InChIKey=NJDPSYVXDLDMOR-YWIQKCBGSA-N |
| final_isomeric_smiles | C[C@@]1(N)[C@@H](N)[C@H]1C[C@H]2CNCN2 |
| final_canonical_smiles | N[C@H]1[C@H]([C@]1(C)N)C[C@H]1CNCN1 |
| gibbs_energy_thermochem | -529.756158 |
| thermal_correction_to_energy | 0.27925 |
| thermal_correction_to_enthalpy | 0.280194 |
| thermal_correction_to_gibbs_energy | 0.228389 |
