retrievium

c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl
mol_mass	298.04016
pressure	1
basis_set	6-31G(d)
homo_lumo	11.30706
basis_count	321
energy_zpve	0.279758
final_inchi	InChI=1/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1
num_occ_orb	77
energy_at_0k	-1660.934576
input_smiles	[NH3+]C[C@H](c1ccc(cc1)Oc1c(Cl)cccc1Cl)O
num_orbitals	321
num_virt_orb	244
final_std_inchi	InChI=1S/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1
energy_thermochem	-1660.917928
entropy_thermochem	2.173403D-04
num_imaginary_freq	0
enthalpy_thermochem	-1660.916984
final_std_inchi_key	InChIKey=SCDSXEMJWOTMGI-CYBMUJFWSA-N
final_isomeric_smiles	[NH3]C[C@@H](O)[C]1[CH][CH][C]([CH][CH]1)O[C]2[C](Cl)[CH][CH][CH][C]2Cl
final_canonical_smiles	[NH3]C[C@H]([C]1[CH][CH][C]([CH][CH]1)O[C]1[C]([CH][CH][CH][C]1Cl)Cl)O
gibbs_energy_thermochem	-1660.981784
thermal_correction_to_energy	0.296406
thermal_correction_to_enthalpy	0.29735
thermal_correction_to_gibbs_energy	0.23255