| temp | 298.15 |
| method | RHF |
| smiles | OCCCc4ccc(S(=O)(=O)N(CC(=O)N=Nc1c(O)[nH]c2ccccc12)c3ccc(Cl)cc3)cc4 |
| mol_mass | 526.10777 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.5435 |
| basis_count | 594 |
| energy_zpve | 0.486635 |
| final_inchi | InChI=1/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,27,31,33H,3-4,15-16H2 |
| num_occ_orb | 137 |
| energy_at_0k | -2408.590714 |
| input_smiles | OCCCc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)Cl)CC(=O)N=Nc1c(O)[nH]c2c1cccc2 |
| num_orbitals | 594 |
| num_virt_orb | 457 |
| final_std_inchi | InChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,27,31,33H,3-4,15-16H2 |
| energy_thermochem | -2408.560015 |
| entropy_thermochem | 3.404595D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2408.559071 |
| final_std_inchi_key | InChIKey=OGTILQOJHQIUDC-UHFFFAOYSA-N |
| final_isomeric_smiles | [O][S](=O)([C]1[CH][CH][C]([CH][CH]1)CCCO)N(CC(=O)[N][N][C]2[C](O)N[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| final_canonical_smiles | OCCC[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N([C]1[CH][CH][C]([CH][CH]1)Cl)CC(=O)[N][N][C]1[C]([NH][C]2[C]1[CH][CH][CH][CH]2)O |
| gibbs_energy_thermochem | -2408.660579 |
| thermal_correction_to_energy | 0.517335 |
| thermal_correction_to_enthalpy | 0.518279 |
| thermal_correction_to_gibbs_energy | 0.41677 |
