retrievium

C[C@@]1(c2cccc(c2C(=O)C3=C([C@@]4([C@H]([C@H]([C@@H]31)O)[C@@H](C(=O)/C(=C(/N)\O)/C4=O)N(C)C)O)O)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@]1(c2cccc(c2C(=O)C3=C([C@@]4([C@H]([C@H]([C@@H]31)O)[C@@H](C(=O)/C(=C(/N)\O)/C4=O)N(C)C)O)O)O)O
Molar mass	460.14818
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.57861
Number of basis functions	543
Zero Point Vibrational Energy	0.488307
InChI	InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28-29,31-33H,23H2,1-3H3/t12-,13+,14+,17+,21+,22-/m1/s1
Number of occupied orbitals	121
Energy at 0K	-1629.193842
Input SMILES	CN([C@@H]1C(=O)/C(=C(\O)/N)/C(=O)[C@]2([C@@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)C
Number of orbitals	543
Number of virtual orbitals	422
Standard InChI	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28-29,31-33H,23H2,1-3H3/t12-,13+,14+,17+,21+,22-/m1/s1
Total Energy	-1629.165733
Entropy	2.863089D-04
Number of imaginary frequencies	0
Enthalpy	-1629.164789
Standard InChI Key	InChIKey=PLGXKXKEEFTXOQ-PEWMVLIJSA-N
Final Isomeric SMILES	CN(C)[C@H]1[C@H]2[C@@H](O)[C@H]3C(=C(O)[C@@]2(O)[C]([O])[C]([C](N)O)C1=O)C(=O)[C]4[C](O)[CH][CH][CH][C]4[C@]3(C)O
SMILES	CN([C@@H]1C(=O)[C]([C]([NH2])O)[C]([O])[C@]2([C@@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)[C]2[C]([CH][CH][CH][C]2O)[C@]1(C)O)O)C
Gibbs energy	-1629.250152
Thermal correction to Energy	0.516416
Thermal correction to Enthalpy	0.51736
Thermal correction to Gibbs energy	0.431997