retrievium

C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-]
mol_mass	269.0284
pressure	1
basis_set	6-31G(d)
homo_lumo	11.43658
basis_count	299
energy_zpve	0.191138
final_inchi	InChI=1/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1/f/h11-12H
num_occ_orb	70
energy_at_0k	-1032.186601
input_smiles	[O-]C(=O)C[C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O
num_orbitals	299
num_virt_orb	229
final_std_inchi	InChI=1S/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1
energy_thermochem	-1032.170713
entropy_thermochem	2.118967D-04
num_imaginary_freq	0
enthalpy_thermochem	-1032.169769
final_std_inchi_key	InChIKey=CUGPXVJEEAISES-SCSAIBSYSA-N
final_isomeric_smiles	[O][C]([O])C[C@@H](N[CH][C]1C(=O)NC(=O)NC1=O)[C]([O])[O]
final_canonical_smiles	O=C1N[C](=O)[C]([C](=O)N1)[CH][NH][C@@H]([C]([O])[O])C[C]([O])[O]
gibbs_energy_thermochem	-1032.232946
thermal_correction_to_energy	0.207027
thermal_correction_to_enthalpy	0.207971
thermal_correction_to_gibbs_energy	0.144793