| temp | 298.15 |
| method | RHF |
| smiles | CC#CCOc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)c2ccco2)CC3C(=O)NO)cc4 |
| mol_mass | 509.12567 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.64148 |
| basis_count | 590 |
| energy_zpve | 0.489964 |
| final_inchi | InChI=1/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29)/t22-/m0/s1/f/h26H |
| num_occ_orb | 133 |
| energy_at_0k | -2044.282239 |
| input_smiles | CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1ccco1 |
| num_orbitals | 590 |
| num_virt_orb | 457 |
| final_std_inchi | InChI=1S/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29)/t22-/m0/s1 |
| energy_thermochem | -2044.252265 |
| entropy_thermochem | 3.267617D-04 |
| num_imaginary_freq | 1 |
| enthalpy_thermochem | -2044.251321 |
| final_std_inchi_key | InChIKey=IVXFVTBAZBQGPK-QFIPXVFZSA-N |
| final_isomeric_smiles | CC#CCO[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2C[C]3[CH][CH][CH][CH][C]3N(C[C@H]2C(=O)NO)C(=O)c4occc4 |
| final_canonical_smiles | CC#CCO[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1C[C]2[CH][CH][CH][CH][C]2N(C[C@H]1C(=O)NO)C(=O)C1=[CH][CH]=CO1 |
| gibbs_energy_thermochem | -2044.348745 |
| thermal_correction_to_energy | 0.519937 |
| thermal_correction_to_enthalpy | 0.520881 |
| thermal_correction_to_gibbs_energy | 0.423458 |
