retrievium

Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1ccc2c(c1C)NC(=O)[C@H]2[NH2+]C(C)(C)C(=O)N
mol_mass	262.15555
pressure	1
basis_set	6-31G(d)
homo_lumo	11.31304
basis_count	325
energy_zpve	0.358127
final_inchi	InChI=1/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1/f/h16H,15H2
num_occ_orb	70
energy_at_0k	-854.355002
input_smiles	O=C1Nc2c([C@@H]1[NH2+]C(C(=O)N)(C)C)ccc(c2C)C
num_orbitals	325
num_virt_orb	255
final_std_inchi	InChI=1S/C14H20N3O2/c1-7-5-6-9-10(8(7)2)16-12(18)11(9)17-14(3,4)13(15)19/h5-6,11H,17H2,1-4H3,(H2,15,19)(H,16,18)/t11-/m0/s1
energy_thermochem	-854.336775
entropy_thermochem	2.211873D-04
num_imaginary_freq	0
enthalpy_thermochem	-854.335831
final_std_inchi_key	InChIKey=HPMKUBMQUGOCCY-NSHDSACASA-N
final_isomeric_smiles	C[C]1[CH][CH][C]2[C](NC(=O)[C@H]2[NH2]C(C)(C)C(N)=O)[C]1C
final_canonical_smiles	O=C1N[C]2[C]([CH][CH][C]([C]2C)C)[C@@H]1[NH2]C([C]([NH2])=O)(C)C
gibbs_energy_thermochem	-854.401778
thermal_correction_to_energy	0.376354
thermal_correction_to_enthalpy	0.377298
thermal_correction_to_gibbs_energy	0.311351