| temp | 298.15 |
| method | RHF |
| smiles | C[C@H](c1nccs1)N2C(=O)c3cccc(c3C2=O)N4CC[NH+](CC4)C/C=C/c5ccccc5 |
| mol_mass | 459.18547 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.08881 |
| basis_count | 553 |
| energy_zpve | 0.532295 |
| final_inchi | InChI=1/C26H27N4O2S/c1-19(24-27-12-18-33-24)30-25(31)21-10-5-11-22(23(21)26(30)32)29-16-14-28(15-17-29)13-6-9-20-7-3-2-4-8-20/h2-12,18-19,28H,13-17H2,1H3/b9-6+/t19-/m1/s1 |
| num_occ_orb | 121 |
| energy_at_0k | -1764.617461 |
| input_smiles | O=C1c2c(cccc2C(=O)N1[C@@H](c1nccs1)C)N1CC[NH+](CC1)C/C=C/c1ccccc1 |
| num_orbitals | 553 |
| num_virt_orb | 432 |
| final_std_inchi | InChI=1S/C26H27N4O2S/c1-19(24-27-12-18-33-24)30-25(31)21-10-5-11-22(23(21)26(30)32)29-16-14-28(15-17-29)13-6-9-20-7-3-2-4-8-20/h2-12,18-19,28H,13-17H2,1H3/b9-6+/t19-/m1/s1 |
| energy_thermochem | -1764.590461 |
| entropy_thermochem | 3.052625D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1764.589516 |
| final_std_inchi_key | InChIKey=VUPRVKKFIGUXKF-MBNRZODZSA-N |
| final_isomeric_smiles | C[C@@H](N1C(=O)[C]2[CH][CH][CH][C]([C]2C1=O)N3CC[NH](CC3)C\C=C\[C]4[CH][CH][CH][CH][CH]4)c5sccn5 |
| final_canonical_smiles | C[C@H]([C]1SC=[CH][N]=1)N1C(=O)[C]2[C]([CH][CH][CH][C]2[N@@]2CC[NH](CC2)C/C=C/[C]2[CH][CH][CH][CH][CH]2)C1=O |
| gibbs_energy_thermochem | -1764.68053 |
| thermal_correction_to_energy | 0.559296 |
| thermal_correction_to_enthalpy | 0.56024 |
| thermal_correction_to_gibbs_energy | 0.469227 |
