| temp | 298.15 |
| method | RHF |
| smiles | COCCN1C(=O)N(C(=O)C12CC[NH+](CC2)Cc3cccc(c3)O)CCCc4cccnc4 |
| mol_mass | 453.25018 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.60201 |
| basis_count | 561 |
| energy_zpve | 0.609 |
| final_inchi | InChI=1/C25H33N4O4/c1-33-16-15-29-24(32)28(12-4-7-20-6-3-11-26-18-20)23(31)25(29)9-13-27(14-10-25)19-21-5-2-8-22(30)17-21/h2-3,5-6,8,11,17-18,27,30H,4,7,9-10,12-16,19H2,1H3 |
| num_occ_orb | 121 |
| energy_at_0k | -1482.407819 |
| input_smiles | COCCN1C(=O)N(C(=O)C21CC[NH+](CC2)Cc1cccc(c1)O)CCCc1cccnc1 |
| num_orbitals | 561 |
| num_virt_orb | 440 |
| final_std_inchi | InChI=1S/C25H33N4O4/c1-33-16-15-29-24(32)28(12-4-7-20-6-3-11-26-18-20)23(31)25(29)9-13-27(14-10-25)19-21-5-2-8-22(30)17-21/h2-3,5-6,8,11,17-18,27,30H,4,7,9-10,12-16,19H2,1H3 |
| energy_thermochem | -1482.378541 |
| entropy_thermochem | 3.223512D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1482.377596 |
| final_std_inchi_key | InChIKey=HTMOVTXOWXIHEU-UHFFFAOYSA-N |
| final_isomeric_smiles | COCCN1C(=O)N(CCC[C]2[CH][CH][CH][N][CH]2)C(=O)C13CC[NH](CC3)C[C]4[CH][CH][CH][C](O)[CH]4 |
| final_canonical_smiles | COCCN1C(=O)N(C(=O)[C@@]21CC[NH](CC2)C[C]1[CH][CH][CH][C]([CH]1)O)CCC[C]1[CH][CH][CH][N][CH]1 |
| gibbs_energy_thermochem | -1482.473705 |
| thermal_correction_to_energy | 0.638278 |
| thermal_correction_to_enthalpy | 0.639222 |
| thermal_correction_to_gibbs_energy | 0.543114 |
