retrievium

c1ccc(c(c1)C(=O)N/N=C/[C@@H]([C@@H]([C@H]([C@H](CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)Cl

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1ccc(c(c1)C(=O)N/N=C/[C@@H]([C@@H]([C@H]([C@H](CO)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)Cl
Molar mass	494.13034
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.27605
Number of basis functions	553
Zero Point Vibrational Energy	0.519688
InChI	InChI=1/C19H27ClN2O11/c20-9-4-2-1-3-8(9)18(31)22-21-5-10(25)13(27)17(11(26)6-23)33-19-16(30)15(29)14(28)12(7-24)32-19/h1-5,10-17,19,23-30H,6-7H2,(H,22,31)/b21-5+/t10-,11-,12-,13-,14+,15+,16-,17-,19-/m0/s1/f/h22H
Number of occupied orbitals	130
Energy at 0K	-2126.457811
Input SMILES	OC[C@@H]([C@@H]([C@H]([C@H](/C=N/NC(=O)c1ccccc1Cl)O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O
Number of orbitals	553
Number of virtual orbitals	423
Standard InChI	InChI=1S/C19H27ClN2O11/c20-9-4-2-1-3-8(9)18(31)22-21-5-10(25)13(27)17(11(26)6-23)33-19-16(30)15(29)14(28)12(7-24)32-19/h1-5,10-17,19,23-30H,6-7H2,(H,22,31)/b21-5+/t10-,11-,12-,13-,14+,15+,16-,17-,19-/m0/s1
Total Energy	-2126.425739
Entropy	3.359215D-04
Number of imaginary frequencies	0
Enthalpy	-2126.424795
Standard InChI Key	InChIKey=ONEOSRKOICPMTP-MJSZGAIESA-N
Final Isomeric SMILES	OC[C@H](O)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@@H](O)\C=N\NC(=O)[C]2[CH][CH][CH][CH][C]2Cl
SMILES	OC[C@@H]([C@@H]([C@H]([C@H](/C=N/NC(=O)[C]1[CH][CH][CH][CH][C]1Cl)O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O
Gibbs energy	-2126.52495
Thermal correction to Energy	0.551759
Thermal correction to Enthalpy	0.552703
Thermal correction to Gibbs energy	0.452548