| temp | 298.15 |
| method | RHF |
| smiles | CC1NC(NC1C)=C1CNN=C1 |
| mol_mass | 166.12185 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.38515 |
| basis_count | 208 |
| energy_zpve | 0.242678 |
| final_inchi | InChI=1/C8H18N4/c1-5-6(2)12-8(11-5)7-3-9-10-4-7/h5-12H,3-4H2,1-2H3/t5-,6+,8- |
| num_occ_orb | 45 |
| energy_at_0k | -528.578877 |
| input_smiles | CC1NC(NC1C)=C1CNN=C1 |
| num_orbitals | 208 |
| num_virt_orb | 163 |
| final_std_inchi | InChI=1S/C8H18N4/c1-5-6(2)12-8(11-5)7-3-9-10-4-7/h5-12H,3-4H2,1-2H3/t5-,6+,8- |
| energy_thermochem | -528.567923 |
| entropy_thermochem | 1.635016D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -528.566979 |
| final_std_inchi_key | InChIKey=FAWGTVGSVMOQJJ-UQWHLADISA-N |
| final_isomeric_smiles | C[C@@H]1N[C@@H](N[C@@H]1C)C2CNNC2 |
| final_canonical_smiles | C[C@@H]1N[C@@H](N[C@@H]1C)C1CNNC1 |
| gibbs_energy_thermochem | -528.615727 |
| thermal_correction_to_energy | 0.253631 |
| thermal_correction_to_enthalpy | 0.254575 |
| thermal_correction_to_gibbs_energy | 0.205827 |
