retrievium

c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1c(nc(o1)CC[NH3+])C(=O)N[C@@H]2CCCCNC2=O
mol_mass	267.14572
pressure	1
basis_set	6-31G(d)
homo_lumo	11.5827
basis_count	323
energy_zpve	0.351088
final_inchi	InChI=1/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1/f/h14,16H
num_occ_orb	71
energy_at_0k	-907.331515
input_smiles	[NH3+]CCc1occ(n1)C(=O)N[C@@H]1CCCCNC1=O
num_orbitals	323
num_virt_orb	252
final_std_inchi	InChI=1S/C12H19N4O3/c13-5-4-10-15-9(7-19-10)12(18)16-8-3-1-2-6-14-11(8)17/h7-8H,1-6H2,13H3,(H,14,17)(H,16,18)/t8-/m1/s1
energy_thermochem	-907.314163
entropy_thermochem	2.211404D-04
num_imaginary_freq	0
enthalpy_thermochem	-907.313219
final_std_inchi_key	InChIKey=SYIMCVRTARHDDA-MRVPVSSYSA-N
final_isomeric_smiles	[NH3]CCc1occ(n1)C(=O)N[C@@H]2CCCCNC2=O
final_canonical_smiles	[NH3]CCc1occ(n1)[C]([NH][C@@H]1CCCC[NH][C]1=O)=O
gibbs_energy_thermochem	-907.379152
thermal_correction_to_energy	0.368439
thermal_correction_to_enthalpy	0.369383
thermal_correction_to_gibbs_energy	0.30345