retrievium

C[C@H](c1ccc(s1)Cl)NS(=O)(=O)C[C@@H]2CCCC[NH2+]2

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@H](c1ccc(s1)Cl)NS(=O)(=O)C[C@@H]2CCCC[NH2+]2
mol_mass	323.06547
pressure	1
basis_set	6-31G(d)
homo_lumo	11.91169
basis_count	337
energy_zpve	0.350552
final_inchi	InChI=1/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1
num_occ_orb	85
energy_at_0k	-1978.553234
input_smiles	Clc1ccc(s1)[C@H](NS(=O)(=O)C[C@@H]1CCCC[NH2+]1)C
num_orbitals	337
num_virt_orb	252
final_std_inchi	InChI=1S/C12H20ClN2O2S2/c1-9(11-5-6-12(13)18-11)15-19(16,17)8-10-4-2-3-7-14-10/h5-6,9-10,15H,2-4,7-8,14H2,1H3/t9-,10+/m1/s1
energy_thermochem	-1978.534974
entropy_thermochem	2.296797D-04
num_imaginary_freq	0
enthalpy_thermochem	-1978.53403
final_std_inchi_key	InChIKey=ISETVGJHOHVZHC-ZJUUUORDSA-N
final_isomeric_smiles	C[C@@H](N[S]([O])(=O)C[C@@H]1CCCC[NH2]1)c2sc(Cl)cc2
final_canonical_smiles	C[C@H](C1=[CH][CH]=C(S1)Cl)N[S@]([O])(=O)C[C@@H]1CCCC[NH2]1
gibbs_energy_thermochem	-1978.602509
thermal_correction_to_energy	0.368811
thermal_correction_to_enthalpy	0.369756
thermal_correction_to_gibbs_energy	0.301277