retrievium

CC[C@H](C(=O)[O-])Oc1ccccc1/C=C/2\C(=O)N(C(=S)S2)NC(=O)c3cccc(c3)[N+](=O)[O-]

Smile Properties
Property	Value
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