retrievium

CC[NH+](CC)[C@@H]1COc2c(c(c(cc2C1=O)Br)C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC[NH+](CC)[C@@H]1COc2c(c(c(cc2C1=O)Br)C)C
mol_mass	326.07557
pressure	1
basis_set	6-31G(d)
homo_lumo	10.21943
basis_count	342
energy_zpve	0.367883
final_inchi	InChI=1/C15H21BrNO2/c1-5-17(6-2)13-8-19-15-10(4)9(3)12(16)7-11(15)14(13)18/h7,13,17H,5-6,8H2,1-4H3/t13-/m1/s1
num_occ_orb	84
energy_at_0k	-3353.736308
input_smiles	CC[NH+]([C@@H]1COc2c(C1=O)cc(c(c2C)C)Br)CC
num_orbitals	342
num_virt_orb	258
final_std_inchi	InChI=1S/C15H21BrNO2/c1-5-17(6-2)13-8-19-15-10(4)9(3)12(16)7-11(15)14(13)18/h7,13,17H,5-6,8H2,1-4H3/t13-/m1/s1
energy_thermochem	-3353.717735
entropy_thermochem	2.267751D-04
num_imaginary_freq	0
enthalpy_thermochem	-3353.716791
final_std_inchi_key	InChIKey=NCNLXNLBAJFBTJ-CYBMUJFWSA-N
final_isomeric_smiles	CC[NH](CC)[C@@H]1CO[C]2[C](C)[C](C)[C](Br)[CH][C]2C1=O
final_canonical_smiles	CC[NH]([C@@H]1CO[C]2[C]([CH][C]([C]([C]2C)C)Br)C1=O)CC
gibbs_energy_thermochem	-3353.784404
thermal_correction_to_energy	0.386456
thermal_correction_to_enthalpy	0.3874
thermal_correction_to_gibbs_energy	0.319787