retrievium

CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCC[C@]1(CC[NH2+]C1)C(=O)N[C@@]2(CCS(=O)(=O)C2)C
mol_mass	289.15859
pressure	1
basis_set	6-31G(d)
homo_lumo	15.24315
basis_count	339
energy_zpve	0.41896
final_inchi	InChI=1/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1/f/h15H
num_occ_orb	78
energy_at_0k	-1237.185318
input_smiles	CCC[C@]1(CC[NH2+]C1)C(=O)N[C@]1(C)CCS(=O)(=O)C1
num_orbitals	339
num_virt_orb	261
final_std_inchi	InChI=1S/C13H25N2O3S/c1-3-4-13(5-7-14-9-13)11(16)15-12(2)6-8-19(17,18)10-12/h3-10,14H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
energy_thermochem	-1237.166909
entropy_thermochem	2.192588D-04
num_imaginary_freq	0
enthalpy_thermochem	-1237.165965
final_std_inchi_key	InChIKey=XIVQUHIKZVEWFM-CHWSQXEVSA-N
final_isomeric_smiles	CCC[C@]1(CC[NH2]C1)C(=O)N[C@]2(C)CC[S]([O])(=O)C2
final_canonical_smiles	CCC[C@]1(CC[NH2]C1)C(=O)N[C@]1(C)CC[S@](=O)([O])C1
gibbs_energy_thermochem	-1237.231337
thermal_correction_to_energy	0.437369
thermal_correction_to_enthalpy	0.438313
thermal_correction_to_gibbs_energy	0.372941