| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1C1CNCC1N |
| mol_mass | 168.1375 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.27525 |
| basis_count | 212 |
| energy_zpve | 0.27081 |
| final_inchi | InChI=1/C8H18N4/c1-5-8(12-4-11-5)6-2-10-3-7(6)9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8-/m1/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -529.747077 |
| input_smiles | CC1N=CNC1C1CNCC1N |
| num_orbitals | 212 |
| num_virt_orb | 166 |
| final_std_inchi | InChI=1S/C8H18N4/c1-5-8(12-4-11-5)6-2-10-3-7(6)9/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8-/m1/s1 |
| energy_thermochem | -529.736321 |
| entropy_thermochem | 1.647862D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -529.735377 |
| final_std_inchi_key | InChIKey=KVVZHXIUAPRVAM-ULAWRXDQSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1[C@H]2CNC[C@H]2N |
| final_canonical_smiles | N[C@@H]1CNC[C@@H]1[C@@H]1NCN[C@@H]1C |
| gibbs_energy_thermochem | -529.784508 |
| thermal_correction_to_energy | 0.281566 |
| thermal_correction_to_enthalpy | 0.28251 |
| thermal_correction_to_gibbs_energy | 0.233379 |
