retrievium

C[C@@](CCOC)(C(=O)[O-])Nc1c(cc(cc1Cl)Br)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@](CCOC)(C(=O)[O-])Nc1c(cc(cc1Cl)Br)Cl
mol_mass	367.94558
pressure	1
basis_set	6-31G(d)
homo_lumo	10.92964
basis_count	334
energy_zpve	0.254883
final_inchi	InChI=1/C12H13BrCl2NO3/c1-12(11(17)18,3-4-19-2)16-10-8(14)5-7(13)6-9(10)15/h5-6,16H,3-4H2,1-2H3/t12-/m1/s1
num_occ_orb	93
energy_at_0k	-4229.629837
input_smiles	COCC[C@](C(=O)[O-])(Nc1c(Cl)cc(cc1Cl)Br)C
num_orbitals	334
num_virt_orb	241
final_std_inchi	InChI=1S/C12H13BrCl2NO3/c1-12(11(17)18,3-4-19-2)16-10-8(14)5-7(13)6-9(10)15/h5-6,16H,3-4H2,1-2H3/t12-/m1/s1
energy_thermochem	-4229.610904
entropy_thermochem	2.362770D-04
num_imaginary_freq	0
enthalpy_thermochem	-4229.60996
final_std_inchi_key	InChIKey=DGAJMKQMIRPSPP-GFCCVEGCSA-N
final_isomeric_smiles	COCC[C@@](C)(N[C]1[C](Cl)[CH][C](Br)[CH][C]1Cl)[C]([O])[O]
final_canonical_smiles	COCC[C@]([C]([O])[O])(N[C]1[C]([CH][C]([CH][C]1Cl)Br)Cl)C
gibbs_energy_thermochem	-4229.680406
thermal_correction_to_energy	0.273816
thermal_correction_to_enthalpy	0.27476
thermal_correction_to_gibbs_energy	0.204314