retrievium

C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+]
mol_mass	202.09536
pressure	1
basis_set	6-31G(d)
homo_lumo	9.87548
basis_count	238
energy_zpve	0.25371
final_inchi	InChI=1/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1
num_occ_orb	54
energy_at_0k	-719.091083
input_smiles	[O-]C(=O)[C@H]1OCCN(C1)C(=O)[C@@H]([NH3+])C
num_orbitals	238
num_virt_orb	184
final_std_inchi	InChI=1S/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1
energy_thermochem	-719.077967
entropy_thermochem	1.848734D-04
num_imaginary_freq	0
enthalpy_thermochem	-719.077023
final_std_inchi_key	InChIKey=JCDVABAJFZJMQX-WDSKDSINSA-N
final_isomeric_smiles	C[C@H]([NH3])[C]([O])N1CCO[C@@H](C1)C([O])=O
final_canonical_smiles	O=[C]([O])[C@H]1OCC[N]([C]([O])[C@@H]([NH3])C)C1
gibbs_energy_thermochem	-719.132143
thermal_correction_to_energy	0.266826
thermal_correction_to_enthalpy	0.26777
thermal_correction_to_gibbs_energy	0.21265