retrievium

C[NH+](C)CC1CC[NH+](CC1)[C@H]2CCCCC[C@@H]2C[NH3+]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C[NH+](C)CC1CC[NH+](CC1)[C@H]2CCCCC[C@@H]2C[NH3+]
mol_mass	270.29092
pressure	1
basis_set	6-31G(d)
homo_lumo	15.27009
basis_count	357
energy_zpve	0.571323
final_inchi	InChI=1/C16H36N3/c1-18(2)13-14-8-10-19(11-9-14)16-7-5-3-4-6-15(16)12-17/h14-16,18-19H,3-13H2,1-2,17H3/t15-,16+/m1/s1
num_occ_orb	75
energy_at_0k	-788.724554
input_smiles	[NH3+]C[C@H]1CCCCC[C@@H]1[NH+]1CCC(CC1)C[NH+](C)C
num_orbitals	357
num_virt_orb	282
final_std_inchi	InChI=1S/C16H36N3/c1-18(2)13-14-8-10-19(11-9-14)16-7-5-3-4-6-15(16)12-17/h14-16,18-19H,3-13H2,1-2,17H3/t15-,16+/m1/s1
energy_thermochem	-788.704849
entropy_thermochem	2.317726D-04
num_imaginary_freq	0
enthalpy_thermochem	-788.703905
final_std_inchi_key	InChIKey=ACHJPGPPUVBPHT-CVEARBPZSA-N
final_isomeric_smiles	C[NH](C)C[C@@H]1CC[NH](CC1)[C@H]2CCCCC[C@@H]2C[NH3]
final_canonical_smiles	[NH3]C[C@H]1CCCCC[C@@H]1[N@@H]1CC[C@H](CC1)C[NH](C)C
gibbs_energy_thermochem	-788.773008
thermal_correction_to_energy	0.591028
thermal_correction_to_enthalpy	0.591972
thermal_correction_to_gibbs_energy	0.522869