retrievium

CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC[NH2+][C@@H](C)c1c(nc(s1)c2cc(ccc2C)C)C
mol_mass	275.1582
pressure	1
basis_set	6-31G(d)
homo_lumo	10.23249
basis_count	335
energy_zpve	0.390977
final_inchi	InChI=1/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1
num_occ_orb	74
energy_at_0k	-1125.109502
input_smiles	CC[NH2+][C@H](c1sc(nc1C)c1cc(C)ccc1C)C
num_orbitals	335
num_virt_orb	261
final_std_inchi	InChI=1S/C16H23N2S/c1-6-17-12(4)15-13(5)18-16(19-15)14-9-10(2)7-8-11(14)3/h7-9,12H,6,17H2,1-5H3/t12-/m0/s1
energy_thermochem	-1125.089698
entropy_thermochem	2.385779D-04
num_imaginary_freq	0
enthalpy_thermochem	-1125.088753
final_std_inchi_key	InChIKey=DKYZHEMDOOSIFF-LBPRGKRZSA-N
final_isomeric_smiles	CC[NH2][C@@H](C)c1sc(nc1C)[C]2[CH][C](C)[CH][CH][C]2C
final_canonical_smiles	CC[NH2][C@H](C1=[C]([N]=C(S1)[C]1[CH][C]([CH][CH][C]1C)C)C)C
gibbs_energy_thermochem	-1125.159885
thermal_correction_to_energy	0.410781
thermal_correction_to_enthalpy	0.411726
thermal_correction_to_gibbs_energy	0.340594