| temp | 298.15 |
| method | RHF |
| smiles | CN(C)S(=O)(=O)c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)[N+](=O)[O-])CCOCCO)[O-] |
| mol_mass | 518.12333 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 8.53505 |
| basis_count | 592 |
| energy_zpve | 0.497849 |
| final_inchi | InChI=1/C23H24N3O9S/c1-24(2)36(33,34)18-8-6-15(7-9-18)21(28)19-20(16-4-3-5-17(14-16)26(31)32)25(23(30)22(19)29)10-12-35-13-11-27/h3-9,14,20,27H,10-13H2,1-2H3/t20-/m0/s1 |
| num_occ_orb | 136 |
| energy_at_0k | -2118.897206 |
| input_smiles | OCCOCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc(cc1)S(=O)(=O)N(C)C)[O-] |
| num_orbitals | 592 |
| num_virt_orb | 456 |
| final_std_inchi | InChI=1S/C23H24N3O9S/c1-24(2)36(33,34)18-8-6-15(7-9-18)21(28)19-20(16-4-3-5-17(14-16)26(31)32)25(23(30)22(19)29)10-12-35-13-11-27/h3-9,14,20,27H,10-13H2,1-2H3/t20-/m0/s1 |
| energy_thermochem | -2118.864811 |
| entropy_thermochem | 3.459265D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2118.863867 |
| final_std_inchi_key | InChIKey=ARVYGPZLJSPKMS-FQEVSTJZSA-N |
| final_isomeric_smiles | CN(C)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][CH][C]([CH]3)N([O])[O])N(CCOCCO)C(=O)C2=O |
| final_canonical_smiles | OCCOCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N(C)C)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| gibbs_energy_thermochem | -2118.967005 |
| thermal_correction_to_energy | 0.530243 |
| thermal_correction_to_enthalpy | 0.531188 |
| thermal_correction_to_gibbs_energy | 0.42805 |
