| temp | 298.15 |
| method | RHF |
| smiles | C=CCc1cccc(c1O)/C=N/Nc2[nH]nc(n2)SCC(=O)NC(c3ccccc3)c4ccccc4 |
| mol_mass | 498.1838 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.72093 |
| basis_count | 596 |
| energy_zpve | 0.529254 |
| final_inchi | InChI=1/C27H26N6O2S/c1-2-10-21-15-9-16-22(25(21)35)17-28-31-26-30-27(33-32-26)36-18-23(34)29-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h2-9,11-17,24,35H,1,10,18H2,(H,29,34)(H2,30,31,32,33)/b28-17+/f/h29,31-32H |
| num_occ_orb | 131 |
| energy_at_0k | -1910.928236 |
| input_smiles | C=CCc1cccc(c1O)/C=N/Nc1[nH]nc(n1)SCC(=O)NC(c1ccccc1)c1ccccc1 |
| num_orbitals | 596 |
| num_virt_orb | 465 |
| final_std_inchi | InChI=1S/C27H26N6O2S/c1-2-10-21-15-9-16-22(25(21)35)17-28-31-26-30-27(33-32-26)36-18-23(34)29-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h2-9,11-17,24,35H,1,10,18H2,(H,29,34)(H2,30,31,32,33)/b28-17+ |
| energy_thermochem | -1910.896927 |
| entropy_thermochem | 3.512863D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1910.895983 |
| final_std_inchi_key | InChIKey=HPSZPWNSSIUEAN-OGLMXYFKSA-N |
| final_isomeric_smiles | O[C]1[C]([CH][CH][CH][C]1\C=N\N[C]2[N][C]([N]N2)SCC(=O)NC([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)CC=C |
| final_canonical_smiles | C=CC[C]1[CH][CH][CH][C]([C]1O)/C=N/N[C]1[N][C]([N]N1)SCC(=O)NC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -1911.000719 |
| thermal_correction_to_energy | 0.560563 |
| thermal_correction_to_enthalpy | 0.561507 |
| thermal_correction_to_gibbs_energy | 0.45677 |
