retrievium

C[C@@H]([C@@H](c1cc(cs1)Br)N2CCN(CC2)CCO)[NH3+]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@H]([C@@H](c1cc(cs1)Br)N2CCN(CC2)CCO)[NH3+]
mol_mass	348.07452
pressure	1
basis_set	6-31G(d)
homo_lumo	11.82407
basis_count	350
energy_zpve	0.392525
final_inchi	InChI=1/C13H23BrN3OS/c1-10(15)13(12-8-11(14)9-19-12)17-4-2-16(3-5-17)6-7-18/h8-10,13,18H,2-7H2,1,15H3/t10-,13-/m0/s1
num_occ_orb	90
energy_at_0k	-3710.626784
input_smiles	OCCN1CCN(CC1)[C@@H]([C@@H]([NH3+])C)c1scc(c1)Br
num_orbitals	350
num_virt_orb	260
final_std_inchi	InChI=1S/C13H23BrN3OS/c1-10(15)13(12-8-11(14)9-19-12)17-4-2-16(3-5-17)6-7-18/h8-10,13,18H,2-7H2,1,15H3/t10-,13-/m0/s1
energy_thermochem	-3710.607729
entropy_thermochem	2.340902D-04
num_imaginary_freq	0
enthalpy_thermochem	-3710.606785
final_std_inchi_key	InChIKey=ZTSUTNZUGXKVGJ-GWCFXTLKSA-N
final_isomeric_smiles	C[C@H]([NH3])[C@H](N1CCN(CCO)CC1)c2scc(Br)c2
final_canonical_smiles	OCCN1CCN(CC1)[C@H](C1=[CH][C](=CS1)Br)[C@@H]([NH3])C
gibbs_energy_thermochem	-3710.676579
thermal_correction_to_energy	0.41158
thermal_correction_to_enthalpy	0.412524
thermal_correction_to_gibbs_energy	0.34273