retrievium

C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[C@@H]([C@@H](c1cnn(c1)C)N(C)Cc2ccncc2)[NH3+]
mol_mass	260.18752
pressure	1
basis_set	6-31G(d)
homo_lumo	11.49073
basis_count	329
energy_zpve	0.386331
final_inchi	InChI=1/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1
num_occ_orb	70
energy_at_0k	-814.55562
input_smiles	CN([C@H](c1cnn(c1)C)[C@@H]([NH3+])C)Cc1ccncc1
num_orbitals	329
num_virt_orb	259
final_std_inchi	InChI=1S/C14H22N5/c1-11(15)14(13-8-17-19(3)10-13)18(2)9-12-4-6-16-7-5-12/h4-8,10-11,14H,9H2,1-3,15H3/t11-,14-/m0/s1
energy_thermochem	-814.537386
entropy_thermochem	2.269764D-04
num_imaginary_freq	0
enthalpy_thermochem	-814.536442
final_std_inchi_key	InChIKey=GYSKQWRXGAVZTQ-FZMZJTMJSA-N
final_isomeric_smiles	C[C@H]([NH3])[C@@H]([C]1[CH][N]N(C)[CH]1)N(C)C[C]2[CH][CH][N][CH][CH]2
final_canonical_smiles	C[C@@H]([C@@H]([C]1[CH][N][N]([CH]1)C)N(C[C]1[CH][CH][N][CH][CH]1)C)[NH3]
gibbs_energy_thermochem	-814.604115
thermal_correction_to_energy	0.404565
thermal_correction_to_enthalpy	0.405509
thermal_correction_to_gibbs_energy	0.337836