| temp | 298.15 |
| method | RHF |
| smiles | C[C@H](c1ccc(cc1)S(=O)(=O)N)[NH+](C)Cc2[nH]c(=O)c3c(n2)cc(s3)c4ccc(cc4)OC |
| mol_mass | 485.13172 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.40472 |
| basis_count | 553 |
| energy_zpve | 0.498314 |
| final_inchi | InChI=1/C23H25N4O4S2/c1-14(15-6-10-18(11-7-15)33(24,29)30)27(2)13-21-25-19-12-20(32-22(19)23(28)26-21)16-4-8-17(31-3)9-5-16/h4-12,14,27H,13H2,1-3H3,(H2,24,29,30)(H,25,26,28)/t14-/m1/s1/f/h26H,24H2 |
| num_occ_orb | 127 |
| energy_at_0k | -2197.030246 |
| input_smiles | COc1ccc(cc1)c1cc2c(s1)c(=O)[nH]c(n2)C[NH+]([C@@H](c1ccc(cc1)S(=O)(=O)N)C)C |
| num_orbitals | 553 |
| num_virt_orb | 426 |
| final_std_inchi | InChI=1S/C23H25N4O4S2/c1-14(15-6-10-18(11-7-15)33(24,29)30)27(2)13-21-25-19-12-20(32-22(19)23(28)26-21)16-4-8-17(31-3)9-5-16/h4-12,14,27H,13H2,1-3H3,(H2,24,29,30)(H,25,26,28)/t14-/m1/s1 |
| energy_thermochem | -2197.001242 |
| entropy_thermochem | 3.232064D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2197.000298 |
| final_std_inchi_key | InChIKey=ZVORZTZPGNGXRV-CQSZACIVSA-N |
| final_isomeric_smiles | CO[C]1[CH][CH][C]([CH][CH]1)C2=C[C]3N=C(C[NH](C)[C@H](C)[C]4[CH][CH][C]([CH][CH]4)[S](N)(=O)=O)NC(=O)[C]3S2 |
| final_canonical_smiles | CO[C]1[CH][CH][C]([CH][CH]1)[C]1S[C]2[C]([CH]=1)N=C(NC2=O)C[NH]([C@@H]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)C)C |
| gibbs_energy_thermochem | -2197.096662 |
| thermal_correction_to_energy | 0.527318 |
| thermal_correction_to_enthalpy | 0.528262 |
| thermal_correction_to_gibbs_energy | 0.431898 |
