| temp | 298.15 |
| method | RHF |
| smiles | c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)F)SCc4c5ccccc5oc4C(=O)[O-] |
| mol_mass | 458.09747 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.70895 |
| basis_count | 533 |
| energy_zpve | 0.399175 |
| final_inchi | InChI=1/C25H17FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2 |
| num_occ_orb | 119 |
| energy_at_0k | -1841.127846 |
| input_smiles | Fc1ccc(cc1)n1c(SCc2c(oc3c2cccc3)C(=O)[O-])nnc1Cc1ccccc1 |
| num_orbitals | 533 |
| num_virt_orb | 414 |
| final_std_inchi | InChI=1S/C25H17FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2 |
| energy_thermochem | -1841.102609 |
| entropy_thermochem | 2.948616D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1841.101665 |
| final_std_inchi_key | InChIKey=JOHMSCMXKGJXSR-UHFFFAOYSA-N |
| final_isomeric_smiles | [O]C(=O)C1=C(CS[C]2[N][N][C](C[C]3[CH][CH][CH][CH][CH]3)N2[C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][CH][CH][C]5O1 |
| final_canonical_smiles | F[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][N][C]1C[C]1[CH][CH][CH][CH][CH]1)SC[C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O |
| gibbs_energy_thermochem | -1841.189578 |
| thermal_correction_to_energy | 0.424412 |
| thermal_correction_to_enthalpy | 0.425356 |
| thermal_correction_to_gibbs_energy | 0.337443 |
