| temp | 298.15 |
| method | RHF |
| smiles | C=C1N=CNC1C1C=NN2CC12 |
| mol_mass | 162.09055 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.28938 |
| basis_count | 200 |
| energy_zpve | 0.193474 |
| final_inchi | InChI=1/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 |
| num_occ_orb | 43 |
| energy_at_0k | -526.240071 |
| input_smiles | C=C1N=CNC1C1C=NN2CC12 |
| num_orbitals | 200 |
| num_virt_orb | 157 |
| final_std_inchi | InChI=1S/C8H16N4/c1-5-8(10-4-9-5)6-2-11-12-3-7(6)12/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,12-/m0/s1 |
| energy_thermochem | -526.231071 |
| entropy_thermochem | 1.524635D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -526.230127 |
| final_std_inchi_key | InChIKey=KRVRSQABNINNQH-WIGMVQFUSA-N |
| final_isomeric_smiles | C[C@@H]1NCN[C@H]1[C@H]2CNN3C[C@@H]23 |
| final_canonical_smiles | C[C@@H]1NCN[C@H]1[C@H]1CN[N@@]2[C@H]1C2 |
| gibbs_energy_thermochem | -526.275584 |
| thermal_correction_to_energy | 0.202474 |
| thermal_correction_to_enthalpy | 0.203418 |
| thermal_correction_to_gibbs_energy | 0.157961 |
