retrievium

CCc1ccc(cc1)N2C(=O)[C@H]3[C@@H]([NH2+][C@@]([C@@H]3C2=O)(CO)C(=O)[O-])c4ccc5c(c4)OCCO5

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCc1ccc(cc1)N2C(=O)[C@H]3[C@@H]([NH2+][C@@]([C@@H]3C2=O)(CO)C(=O)[O-])c4ccc5c(c4)OCCO5
mol_mass	452.15835
pressure	1
basis_set	6-31G(d)
homo_lumo	11.96339
basis_count	543
energy_zpve	0.493749
final_inchi	InChI=1/C24H24N2O7/c1-2-13-3-6-15(7-4-13)26-21(28)18-19(22(26)29)24(12-27,23(30)31)25-20(18)14-5-8-16-17(11-14)33-10-9-32-16/h3-8,11,18-20,27H,2,9-10,12,25H2,1H3/t18-,19+,20+,24-/m1/s1
num_occ_orb	119
energy_at_0k	-1555.241613
input_smiles	CCc1ccc(cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2c1ccc2c(c1)OCCO2)(CO)C(=O)[O-]
num_orbitals	543
num_virt_orb	424
final_std_inchi	InChI=1S/C24H24N2O7/c1-2-13-3-6-15(7-4-13)26-21(28)18-19(22(26)29)24(12-27,23(30)31)25-20(18)14-5-8-16-17(11-14)33-10-9-32-16/h3-8,11,18-20,27H,2,9-10,12,25H2,1H3/t18-,19+,20+,24-/m1/s1
energy_thermochem	-1555.214804
entropy_thermochem	2.990709D-04
num_imaginary_freq	0
enthalpy_thermochem	-1555.21386
final_std_inchi_key	InChIKey=QIOGWMIFOIEWET-KCOOYEKVSA-N
final_isomeric_smiles	CC[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3[C@@H]([NH2][C@](CO)([C@@H]3C2=O)C([O])=O)[C]4[CH][CH][C]5OCCO[C]5[CH]4
final_canonical_smiles	CC[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2][C@H]2[C]1[CH][CH][C]2[C]([CH]1)OCCO2)(CO)[C]([O])=O
gibbs_energy_thermochem	-1555.303028
thermal_correction_to_energy	0.520557
thermal_correction_to_enthalpy	0.521502
thermal_correction_to_gibbs_energy	0.432334