| temp | 298.15 |
| method | RHF |
| smiles | CC[NH+](CC)CCNC(=O)CCCN1c2cc(ccc2OCC1=O)C(=O)COc3cc(cc(c3)C)C |
| mol_mass | 496.28115 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.21997 |
| basis_count | 616 |
| energy_zpve | 0.682491 |
| final_inchi | InChI=1/C28H38N3O5/c1-5-30(6-2)13-11-29-27(33)8-7-12-31-24-17-22(9-10-26(24)36-19-28(31)34)25(32)18-35-23-15-20(3)14-21(4)16-23/h9-10,14-17,30H,5-8,11-13,18-19H2,1-4H3,(H,29,33)/f/h29H |
| num_occ_orb | 133 |
| energy_at_0k | -1619.256578 |
| input_smiles | CC[NH+](CCNC(=O)CCCN1C(=O)COc2c1cc(cc2)C(=O)COc1cc(C)cc(c1)C)CC |
| num_orbitals | 616 |
| num_virt_orb | 483 |
| final_std_inchi | InChI=1S/C28H38N3O5/c1-5-30(6-2)13-11-29-27(33)8-7-12-31-24-17-22(9-10-26(24)36-19-28(31)34)25(32)18-35-23-15-20(3)14-21(4)16-23/h9-10,14-17,30H,5-8,11-13,18-19H2,1-4H3,(H,29,33) |
| energy_thermochem | -1619.221488 |
| entropy_thermochem | 3.696193D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1619.220544 |
| final_std_inchi_key | InChIKey=WODGBXBSHGFVPL-UHFFFAOYSA-N |
| final_isomeric_smiles | CC[NH](CC)CCNC(=O)CCCN1[C]2[CH][C]([CH][CH][C]2OCC1=O)C(=O)CO[C]3[CH][C](C)[CH][C](C)[CH]3 |
| final_canonical_smiles | CC[NH](CCNC(=O)CCCN1C(=O)CO[C]2[C]1[CH][C]([CH][CH]2)C(=O)CO[C]1[CH][C]([CH][C]([CH]1)C)C)CC |
| gibbs_energy_thermochem | -1619.330746 |
| thermal_correction_to_energy | 0.717581 |
| thermal_correction_to_enthalpy | 0.718525 |
| thermal_correction_to_gibbs_energy | 0.608323 |
