retrievium

c1cc(c(cc1C(=O)[O-])F)NC(=O)N2CC[C@H](C2)[NH3+]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1cc(c(cc1C(=O)[O-])F)NC(=O)N2CC[C@H](C2)[NH3+]
mol_mass	267.10192
pressure	1
basis_set	6-31G(d)
homo_lumo	10.3699
basis_count	313
energy_zpve	0.284955
final_inchi	InChI=1/C12H14FN3O3/c13-9-5-7(11(17)18)1-2-10(9)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6H2,14H3,(H,15,19)/t8-/m1/s1/f/h15H
num_occ_orb	70
energy_at_0k	-949.590939
input_smiles	O=C(N1CC[C@H](C1)[NH3+])Nc1ccc(cc1F)C(=O)[O-]
num_orbitals	313
num_virt_orb	243
final_std_inchi	InChI=1S/C12H14FN3O3/c13-9-5-7(11(17)18)1-2-10(9)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6H2,14H3,(H,15,19)/t8-/m1/s1
energy_thermochem	-949.575434
entropy_thermochem	2.036659D-04
num_imaginary_freq	0
enthalpy_thermochem	-949.57449
final_std_inchi_key	InChIKey=XAQHQDLETQSKBD-MRVPVSSYSA-N
final_isomeric_smiles	[NH3][C@@H]1CCN(C1)[C]([O])N[C]2[CH][CH][C]([CH][C]2F)[C](=O)=O
final_canonical_smiles	[NH3][C@@H]1CCN(C1)[C]([NH][C]1[CH][CH][C]([CH][C]1F)[C](=O)=O)[O]
gibbs_energy_thermochem	-949.635213
thermal_correction_to_energy	0.300459
thermal_correction_to_enthalpy	0.301403
thermal_correction_to_gibbs_energy	0.24068