| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccc(cc1)CN/C(=N/c2ccc(cc2)C(=O)[O-])/N3CCN(CC3)CCOc4ccc(cc4)Cl |
| mol_mass | 505.20064 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.59602 |
| basis_count | 604 |
| energy_zpve | 0.580154 |
| final_inchi | InChI=1/C28H30ClN4O3/c1-21-2-4-22(5-3-21)20-30-28(31-25-10-6-23(7-11-25)27(34)35)33-16-14-32(15-17-33)18-19-36-26-12-8-24(29)9-13-26/h2-13H,14-20H2,1H3,(H,30,31)/f/h30H |
| num_occ_orb | 134 |
| energy_at_0k | -1979.079189 |
| input_smiles | Cc1ccc(cc1)CN/C(=N/c1ccc(cc1)C(=O)[O-])/N1CCN(CC1)CCOc1ccc(cc1)Cl |
| num_orbitals | 604 |
| num_virt_orb | 470 |
| final_std_inchi | InChI=1S/C28H30ClN4O3/c1-21-2-4-22(5-3-21)20-30-28(31-25-10-6-23(7-11-25)27(34)35)33-16-14-32(15-17-33)18-19-36-26-12-8-24(29)9-13-26/h2-13H,14-20H2,1H3,(H,30,31) |
| energy_thermochem | -1979.047983 |
| entropy_thermochem | 3.482475D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1979.047039 |
| final_std_inchi_key | InChIKey=KXKRGBDLQPJPTE-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][CH][C]([CH][CH]1)CNC(=N[C]2[CH][CH][C]([CH][CH]2)[C](=O)=O)N3CCN(CCO[C]4[CH][CH][C](Cl)[CH][CH]4)CC3 |
| final_canonical_smiles | C[C]1[CH][CH][C]([CH][CH]1)CN/C(=N/[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/N1CCN(CC1)CCO[C]1[CH][CH][C]([CH][CH]1)Cl |
| gibbs_energy_thermochem | -1979.150869 |
| thermal_correction_to_energy | 0.611359 |
| thermal_correction_to_enthalpy | 0.612304 |
| thermal_correction_to_gibbs_energy | 0.508474 |
