| temp | 298.15 |
| method | RHF |
| smiles | CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccc(cc3)CC |
| mol_mass | 508.23958 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.04964 |
| basis_count | 616 |
| energy_zpve | 0.650331 |
| final_inchi | InChI=1/C29H36N2O4S/c1-5-16-31(29(33)24-12-9-22(6-2)10-13-24)21-28(32)30(20-25-8-7-18-36-25)17-15-23-11-14-26(34-3)27(19-23)35-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3 |
| num_occ_orb | 136 |
| energy_at_0k | -1924.339128 |
| input_smiles | CCCN(C(=O)c1ccc(cc1)CC)CC(=O)N(Cc1cccs1)CCc1ccc(c(c1)OC)OC |
| num_orbitals | 616 |
| num_virt_orb | 480 |
| final_std_inchi | InChI=1S/C29H36N2O4S/c1-5-16-31(29(33)24-12-9-22(6-2)10-13-24)21-28(32)30(20-25-8-7-18-36-25)17-15-23-11-14-26(34-3)27(19-23)35-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3 |
| energy_thermochem | -1924.304207 |
| entropy_thermochem | 3.734094D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1924.303263 |
| final_std_inchi_key | InChIKey=UUOUJFSZVAFYFA-UHFFFAOYSA-N |
| final_isomeric_smiles | CCCN(CC(=O)N(CC[C]1[CH][CH][C](OC)[C]([CH]1)OC)Cc2sccc2)C(=O)[C]3[CH][CH][C]([CH][CH]3)CC |
| final_canonical_smiles | CCCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)CC)CC(=O)N(CC1=[CH][CH]=CS1)CC[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| gibbs_energy_thermochem | -1924.414595 |
| thermal_correction_to_energy | 0.685252 |
| thermal_correction_to_enthalpy | 0.686196 |
| thermal_correction_to_gibbs_energy | 0.574864 |
