| temp | 298.15 |
| method | RHF |
| smiles | c1c(cc(=O)[nH]c1[O-])C(=O)N2CCC(CC2)C(=O)[O-] |
| mol_mass | 264.07462 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.98678 |
| basis_count | 309 |
| energy_zpve | 0.254479 |
| final_inchi | InChI=1/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16)/f/h13H |
| num_occ_orb | 70 |
| energy_at_0k | -944.409241 |
| input_smiles | [O-]C(=O)C1CCN(CC1)C(=O)c1cc([O-])[nH]c(=O)c1 |
| num_orbitals | 309 |
| num_virt_orb | 239 |
| final_std_inchi | InChI=1S/C12H12N2O5/c15-9-5-8(6-10(16)13-9)11(17)14-3-1-7(2-4-14)12(18)19/h5-7H,1-4H2,(H,13,15,16) |
| energy_thermochem | -944.393706 |
| entropy_thermochem | 2.110213D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -944.392762 |
| final_std_inchi_key | InChIKey=LVJASCAPOKTZHK-UHFFFAOYSA-N |
| final_isomeric_smiles | [O][C]([O])C1CCN(CC1)C(=O)[C]2[CH]C(=O)NC(=O)[CH]2 |
| final_canonical_smiles | O=C([C]1[CH][C](=O)N[C]([CH]1)=O)N1CCC(CC1)[C]([O])[O] |
| gibbs_energy_thermochem | -944.455678 |
| thermal_correction_to_energy | 0.270014 |
| thermal_correction_to_enthalpy | 0.270958 |
| thermal_correction_to_gibbs_energy | 0.208042 |
