| temp | 298.15 |
| method | RHF |
| smiles | c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 |
| mol_mass | 261.08619 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.37808 |
| basis_count | 307 |
| energy_zpve | 0.247182 |
| final_inchi | InChI=1/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18)/f/h12-14,16H |
| num_occ_orb | 68 |
| energy_at_0k | -919.555472 |
| input_smiles | O=C(Nc1c[nH]nc1)CNC(=O)c1ccc(=O)[nH]c1 |
| num_orbitals | 307 |
| num_virt_orb | 239 |
| final_std_inchi | InChI=1S/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18) |
| energy_thermochem | -919.539462 |
| entropy_thermochem | 2.250813D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -919.538518 |
| final_std_inchi_key | InChIKey=VMHLBFNTBXUBGF-UHFFFAOYSA-N |
| final_isomeric_smiles | O=C(CNC(=O)C1=CNC(=O)C=C1)N[C]2[CH][N]N[CH]2 |
| final_canonical_smiles | C(C(=O)N[C]1[CH][NH][N][CH]1)NC(=O)[C]1=CN[C]([CH]=[CH]1)=O |
| gibbs_energy_thermochem | -919.605626 |
| thermal_correction_to_energy | 0.263191 |
| thermal_correction_to_enthalpy | 0.264135 |
| thermal_correction_to_gibbs_energy | 0.197027 |
