| temp | 298.15 |
| method | RHF |
| smiles | COCCOc1c(cccc1Cl)NC(=O)/C(=C/c2ccco2)/n3c(nnn3)c4ccccc4 |
| mol_mass | 465.12038 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.01806 |
| basis_count | 539 |
| energy_zpve | 0.43823 |
| final_inchi | InChI=1/C23H20ClN5O4/c1-31-13-14-33-21-18(24)10-5-11-19(21)25-23(30)20(15-17-9-6-12-32-17)29-22(26-27-28-29)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,30)/b20-15-/f/h25H |
| num_occ_orb | 121 |
| energy_at_0k | -1913.25088 |
| input_smiles | COCCOc1c(cccc1Cl)NC(=O)/C(=C/c1ccco1)/n1nnnc1c1ccccc1 |
| num_orbitals | 539 |
| num_virt_orb | 418 |
| final_std_inchi | InChI=1S/C23H20ClN5O4/c1-31-13-14-33-21-18(24)10-5-11-19(21)25-23(30)20(15-17-9-6-12-32-17)29-22(26-27-28-29)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,30)/b20-15- |
| energy_thermochem | -1913.223644 |
| entropy_thermochem | 3.041523D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1913.2227 |
| final_std_inchi_key | InChIKey=FRBWJZVLTBIDHS-HKWRFOASSA-N |
| final_isomeric_smiles | COCCO[C]1[C](Cl)[CH][CH][CH][C]1NC(=O)\C(=C\c2occc2)N3[N][N][N][C]3[C]4[CH][CH][CH][CH][CH]4 |
| final_canonical_smiles | COCCO[C]1[C]([CH][CH][CH][C]1Cl)NC(=O)/C(=C/C1=[CH][CH]=CO1)/N1[N][N][N][C]1[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -1913.313383 |
| thermal_correction_to_energy | 0.465465 |
| thermal_correction_to_enthalpy | 0.466409 |
| thermal_correction_to_gibbs_energy | 0.375726 |
