retrievium

CCCC[C@H](CC)CO[C@@H](C)C(=O)c1ccc(s1)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCCC[C@H](CC)CO[C@@H](C)C(=O)c1ccc(s1)Cl
mol_mass	302.11073
pressure	1
basis_set	6-31G(d)
homo_lumo	11.21046
basis_count	339
energy_zpve	0.38167
final_inchi	InChI=1/C15H23ClO2S/c1-4-6-7-12(5-2)10-18-11(3)15(17)13-8-9-14(16)19-13/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1
num_occ_orb	81
energy_at_0k	-1587.721662
input_smiles	CCCC[C@@H](CO[C@H](C(=O)c1ccc(s1)Cl)C)CC
num_orbitals	339
num_virt_orb	258
final_std_inchi	InChI=1S/C15H23ClO2S/c1-4-6-7-12(5-2)10-18-11(3)15(17)13-8-9-14(16)19-13/h8-9,11-12H,4-7,10H2,1-3H3/t11-,12-/m0/s1
energy_thermochem	-1587.700417
entropy_thermochem	2.606071D-04
num_imaginary_freq	0
enthalpy_thermochem	-1587.699472
final_std_inchi_key	InChIKey=WGUZTTIFBDVGLC-RYUDHWBXSA-N
final_isomeric_smiles	CCCC[C@H](CC)CO[C@@H](C)C(=O)c1sc(Cl)cc1
final_canonical_smiles	CCCC[C@@H](CO[C@H](C(=O)C1=[CH][CH]=C(S1)Cl)C)CC
gibbs_energy_thermochem	-1587.777172
thermal_correction_to_energy	0.402916
thermal_correction_to_enthalpy	0.40386
thermal_correction_to_gibbs_energy	0.32616