retrievium

C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(C1=O)c2ccc(cc2)OC)/C=C/c3ccc(cc3)N(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(C1=O)c2ccc(cc2)OC)/C=C/c3ccc(cc3)N(C)C
mol_mass	466.19129
pressure	1
basis_set	6-31G(d)
homo_lumo	8.20852
basis_count	555
energy_zpve	0.534396
final_inchi	InChI=1/C24H28N5O3S/c1-16(5-6-17-7-9-18(10-8-17)28(2)3)26-27-24(25)33-21-15-22(30)29(23(21)31)19-11-13-20(32-4)14-12-19/h5-14,21,27H,15,25H2,1-4H3/b6-5?,26-16+/t21-/m0/s1
num_occ_orb	123
energy_at_0k	-1818.738681
input_smiles	COc1ccc(cc1)N1C(=O)C[C@@H](C1=O)SC(=[NH2+])N/N=C(/C=C/c1ccc(cc1)N(C)C)\C
num_orbitals	555
num_virt_orb	432
final_std_inchi	InChI=1S/C24H28N5O3S/c1-16(5-6-17-7-9-18(10-8-17)28(2)3)26-27-24(25)33-21-15-22(30)29(23(21)31)19-11-13-20(32-4)14-12-19/h5-14,21,27H,15,25H2,1-4H3/b6-5?,26-16+/t21-/m0/s1
energy_thermochem	-1818.707494
entropy_thermochem	3.420023D-04
num_imaginary_freq	0
enthalpy_thermochem	-1818.706549
final_std_inchi_key	InChIKey=IJDFIMMMOJQBIQ-UTBOZZAUSA-N
final_isomeric_smiles	CO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)C[C@H](S[C](N)N\N=C(C)\C=C[C]3[CH][CH][C]([CH][CH]3)N(C)C)C2=O
final_canonical_smiles	CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)C[C@@H](C1=O)S[C]([NH]/N=[C]([CH]=[CH][C]1[CH][CH][C]([CH][CH]1)N(C)C)\C)[NH2]
gibbs_energy_thermochem	-1818.808517
thermal_correction_to_energy	0.565583
thermal_correction_to_enthalpy	0.566527
thermal_correction_to_gibbs_energy	0.464559