| temp | 298.15 |
| method | RHF |
| smiles | Cc1cc(ccc1NC(=O)c2cc3ccccc3o2)NC(=S)NC(=O)c4cccc(c4)OCC(C)C |
| mol_mass | 501.17223 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.22514 |
| basis_count | 598 |
| energy_zpve | 0.540841 |
| final_inchi | InChI=1/C28H27N3O4S/c1-17(2)16-34-22-9-6-8-20(14-22)26(32)31-28(36)29-21-11-12-23(18(3)13-21)30-27(33)25-15-19-7-4-5-10-24(19)35-25/h4-15,17H,16H2,1-3H3,(H,30,33)(H2,29,31,32,36)/f/h29-31H |
| num_occ_orb | 132 |
| energy_at_0k | -1935.835033 |
| input_smiles | CC(COc1cccc(c1)C(=O)NC(=S)Nc1ccc(c(c1)C)NC(=O)c1cc2c(o1)cccc2)C |
| num_orbitals | 598 |
| num_virt_orb | 466 |
| final_std_inchi | InChI=1S/C28H27N3O4S/c1-17(2)16-34-22-9-6-8-20(14-22)26(32)31-28(36)29-21-11-12-23(18(3)13-21)30-27(33)25-15-19-7-4-5-10-24(19)35-25/h4-15,17H,16H2,1-3H3,(H,30,33)(H2,29,31,32,36) |
| energy_thermochem | -1935.803551 |
| entropy_thermochem | 3.455408D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1935.802607 |
| final_std_inchi_key | InChIKey=OOLDQOVXKMPEGV-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][C]([CH][CH][C]1NC(=O)C2=C[C]3[CH][CH][CH][CH][C]3O2)NC(=S)NC(=O)[C]4[CH][CH][CH][C]([CH]4)OCC(C)C |
| final_canonical_smiles | CC(CO[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)N[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1)C |
| gibbs_energy_thermochem | -1935.90563 |
| thermal_correction_to_energy | 0.572323 |
| thermal_correction_to_enthalpy | 0.573267 |
| thermal_correction_to_gibbs_energy | 0.470244 |
