temp | 298.15 |
method | RHF |
smiles | CC[C@H](C(=O)[O-])Oc1ccccc1/C=C/2\C(=O)N(C(=S)S2)NC(=O)c3cccc(c3)[N+](=O)[O-] |
mol_mass | 486.04297 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 8.28199 |
basis_count | 535 |
energy_zpve | 0.377912 |
final_inchi | InChI=1/C21H17N3O7S2/c1-2-15(20(27)28)31-16-9-4-3-6-12(16)11-17-19(26)23(21(32)33-17)22-18(25)13-7-5-8-14(10-13)24(29)30/h3-11,15,32H,2H2,1H3,(H,22,25)/t15-/m1/s1/f/h22H |
num_occ_orb | 126 |
energy_at_0k | -2286.497981 |
input_smiles | CC[C@H](C(=O)[O-])Oc1ccccc1/C=C\1/SC(=S)N(C1=O)NC(=O)c1cccc(c1)[N+](=O)[O-] |
num_orbitals | 535 |
num_virt_orb | 409 |
final_std_inchi | InChI=1S/C21H17N3O7S2/c1-2-15(20(27)28)31-16-9-4-3-6-12(16)11-17-19(26)23(21(32)33-17)22-18(25)13-7-5-8-14(10-13)24(29)30/h3-11,15,32H,2H2,1H3,(H,22,25)/t15-/m1/s1 |
energy_thermochem | -2286.469688 |
entropy_thermochem | 3.174577D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -2286.468744 |
final_std_inchi_key | InChIKey=ATWWLSUGCPZJIN-OAHLLOKOSA-N |
final_isomeric_smiles | CC[C@@H](O[C]1[CH][CH][CH][CH][C]1C=C2S[C](S)N(NC(=O)[C]3[CH][CH][CH][C]([CH]3)N([O])[O])C2=O)[C]([O])[O] |
final_canonical_smiles | CC[C@H]([C]([O])[O])O[C]1[CH][CH][CH][CH][C]1[CH]=C\1/S[C](S)N(C1=O)NC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
gibbs_energy_thermochem | -2286.563394 |
thermal_correction_to_energy | 0.406205 |
thermal_correction_to_enthalpy | 0.407149 |
thermal_correction_to_gibbs_energy | 0.312499 |