retrievium

Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c2c(n(c[nH+]2)C)Cl
mol_mass	318.9949
pressure	1
basis_set	6-31G(d)
homo_lumo	9.05588
basis_count	319
energy_zpve	0.233077
final_inchi	InChI=1/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3
num_occ_orb	82
energy_at_0k	-2052.108232
input_smiles	Cc1ccc(c(c1)Cl)[N-]S(=O)(=O)c1[nH+]cn(c1Cl)C
num_orbitals	319
num_virt_orb	237
final_std_inchi	InChI=1S/C11H11Cl2N3O2S/c1-7-3-4-9(8(12)5-7)15-19(17,18)11-10(13)16(2)6-14-11/h3-6,14H,1-2H3
energy_thermochem	-2052.090652
entropy_thermochem	2.328492D-04
num_imaginary_freq	0
enthalpy_thermochem	-2052.089708
final_std_inchi_key	InChIKey=JMEVPYQVCDMNCW-UHFFFAOYSA-N
final_isomeric_smiles	C[C]1[CH][CH][C]([N][S]([O])(=O)C2=C(Cl)N(C)[CH]N2)[C](Cl)[CH]1
final_canonical_smiles	[Cl][C]1=C([NH][CH][N]1C)[S@]([N][C]1[CH][CH][C]([CH][C]1Cl)C)([O])=O
gibbs_energy_thermochem	-2052.159132
thermal_correction_to_energy	0.250657
thermal_correction_to_enthalpy	0.251601
thermal_correction_to_gibbs_energy	0.182177