retrievium

c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1cc(c(cc1C(=O)N[C@@]2(CCSC2)C(=O)[O-])Cl)O
mol_mass	300.00973
pressure	1
basis_set	6-31G(d)
homo_lumo	10.9827
basis_count	315
energy_zpve	0.237071
final_inchi	InChI=1/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1/f/h14H
num_occ_orb	78
energy_at_0k	-1671.557063
input_smiles	[O-]C(=O)[C@@]1(CSCC1)NC(=O)c1ccc(c(c1)Cl)O
num_orbitals	315
num_virt_orb	237
final_std_inchi	InChI=1S/C12H11ClNO4S/c13-8-5-7(1-2-9(8)15)10(16)14-12(11(17)18)3-4-19-6-12/h1-2,5,15H,3-4,6H2,(H,14,16)/t12-/m1/s1
energy_thermochem	-1671.540754
entropy_thermochem	2.142277D-04
num_imaginary_freq	0
enthalpy_thermochem	-1671.53981
final_std_inchi_key	InChIKey=YUOSJMDAYPQLJJ-GFCCVEGCSA-N
final_isomeric_smiles	[O]C(=O)[C@]1(CCSC1)NC(=O)[C]2[CH][CH][C](O)[C](Cl)[CH]2
final_canonical_smiles	O=[C]([O])[C@@]1(CSCC1)[NH][C](=O)[C]1[CH][CH][C]([C]([CH]1)Cl)O
gibbs_energy_thermochem	-1671.603682
thermal_correction_to_energy	0.25338
thermal_correction_to_enthalpy	0.254324
thermal_correction_to_gibbs_energy	0.190452