| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)/C=C/c4ccccc4)c5cccc(c5)[N+](=O)[O-] |
| mol_mass | 496.09672 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 8.42077 |
| basis_count | 580 |
| energy_zpve | 0.427715 |
| final_inchi | InChI=1/C27H18N3O5S/c1-16-10-12-20-22(14-16)36-27(28-20)29-24(18-8-5-9-19(15-18)30(34)35)23(25(32)26(29)33)21(31)13-11-17-6-3-2-4-7-17/h2-15,24H,1H3/b13-11+/t24-/m1/s1 |
| num_occ_orb | 129 |
| energy_at_0k | -1967.615893 |
| input_smiles | Cc1ccc2c(c1)sc(n2)N1[C@H](c2cccc(c2)[N+](=O)[O-])C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1 |
| num_orbitals | 580 |
| num_virt_orb | 451 |
| final_std_inchi | InChI=1S/C27H18N3O5S/c1-16-10-12-20-22(14-16)36-27(28-20)29-24(18-8-5-9-19(15-18)30(34)35)23(25(32)26(29)33)21(31)13-11-17-6-3-2-4-7-17/h2-15,24H,1H3/b13-11+/t24-/m1/s1 |
| energy_thermochem | -1967.587377 |
| entropy_thermochem | 3.166862D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1967.586432 |
| final_std_inchi_key | InChIKey=KZLWYBDTDRTPSK-CYNGKWMKSA-N |
| final_isomeric_smiles | C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])[C](C(=O)\C=C\[C]5[CH][CH][CH][CH][CH]5)C(=O)C3=O |
| final_canonical_smiles | C[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1C(=O)[C]([C]([C](=O)/C=C/[C]2[CH][CH][CH][CH][CH]2)[C@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| gibbs_energy_thermochem | -1967.680852 |
| thermal_correction_to_energy | 0.456231 |
| thermal_correction_to_enthalpy | 0.457175 |
| thermal_correction_to_gibbs_energy | 0.362756 |
