retrievium

CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CN1c2ccccc2[C@@H](CC1=O)[NH2+]Cc3cc[nH]n3
mol_mass	257.14024
pressure	1
basis_set	6-31G(d)
homo_lumo	11.57835
basis_count	319
energy_zpve	0.328606
final_inchi	InChI=1/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1/f/h16H
num_occ_orb	68
energy_at_0k	-832.185012
input_smiles	CN1C(=O)C[C@H](c2c1cccc2)[NH2+]Cc1cc[nH]n1
num_orbitals	319
num_virt_orb	251
final_std_inchi	InChI=1S/C14H17N4O/c1-18-13-5-3-2-4-11(13)12(8-14(18)19)15-9-10-6-7-16-17-10/h2-7,12H,8-9,15H2,1H3,(H,16,17)/t12-/m1/s1
energy_thermochem	-832.169837
entropy_thermochem	2.045682D-04
num_imaginary_freq	0
enthalpy_thermochem	-832.168893
final_std_inchi_key	InChIKey=BWWHOUKFHCLCDT-GFCCVEGCSA-N
final_isomeric_smiles	CN1[C]2[CH][CH][CH][CH][C]2[C@@H](CC1=O)[NH2]C[C]3[CH][CH]N[N]3
final_canonical_smiles	CN1C(=O)C[C@H]([C]2[C]1[CH][CH][CH][CH]2)[NH2]C[C]1[CH][CH][NH][N]1
gibbs_energy_thermochem	-832.229885
thermal_correction_to_energy	0.34378
thermal_correction_to_enthalpy	0.344725
thermal_correction_to_gibbs_energy	0.283733