| temp | 298.15 |
| method | RHF |
| smiles | C=C1N=CNC1C1=NC2CC2N1 |
| mol_mass | 162.09055 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.36611 |
| basis_count | 200 |
| energy_zpve | 0.193905 |
| final_inchi | InChI=1/C8H16N4/c1-4-7(10-3-9-4)8-11-5-2-6(5)12-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| num_occ_orb | 43 |
| energy_at_0k | -526.288209 |
| input_smiles | C=C1N=CNC1C1=NC2CC2N1 |
| num_orbitals | 200 |
| num_virt_orb | 157 |
| final_std_inchi | InChI=1S/C8H16N4/c1-4-7(10-3-9-4)8-11-5-2-6(5)12-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1 |
| energy_thermochem | -526.279181 |
| entropy_thermochem | 1.519940D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -526.278237 |
| final_std_inchi_key | InChIKey=GUWVIUJSVNXGIC-TVNFTVLESA-N |
| final_isomeric_smiles | C[C@@H]1NCN[C@H]1[C@@H]2N[C@H]3C[C@H]3N2 |
| final_canonical_smiles | C[C@@H]1NCN[C@H]1[C@@H]1N[C@@H]2[C@H](N1)C2 |
| gibbs_energy_thermochem | -526.323554 |
| thermal_correction_to_energy | 0.202932 |
| thermal_correction_to_enthalpy | 0.203876 |
| thermal_correction_to_gibbs_energy | 0.158559 |
