retrievium

CC(=O)c1c(cccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=O)c1c(cccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O
Molar mass	314.10017
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.95086
Number of basis functions	366
Zero Point Vibrational Energy	0.346979
InChI	InChI=1/C14H18O8/c1-6(16)10-7(17)3-2-4-8(10)21-14-13(20)12(19)11(18)9(5-15)22-14/h2-4,9,11-15,17-20H,5H2,1H3/t9-,11+,12-,13-,14-/m0/s1
Number of occupied orbitals	83
Energy at 0K	-1139.152481
Input SMILES	OC[C@@H]1O[C@H](Oc2cccc(c2C(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O
Number of orbitals	366
Number of virtual orbitals	283
Standard InChI	InChI=1S/C14H18O8/c1-6(16)10-7(17)3-2-4-8(10)21-14-13(20)12(19)11(18)9(5-15)22-14/h2-4,9,11-15,17-20H,5H2,1H3/t9-,11+,12-,13-,14-/m0/s1
Total Energy	-1139.132464
Entropy	2.349790D-04
Number of imaginary frequencies	0
Enthalpy	-1139.13152
Standard InChI Key	InChIKey=VXNVOYRAYBBNPE-SWTDPAGASA-N
Final Isomeric SMILES	CC(=O)[C]1[C](O)[CH][CH][CH][C]1O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
SMILES	OC[C@@H]1O[C@H](O[C]2[CH][CH][CH][C]([C]2C(=O)C)O)[C@H]([C@H]([C@@H]1O)O)O
Gibbs energy	-1139.201579
Thermal correction to Energy	0.366995
Thermal correction to Enthalpy	0.367939
Thermal correction to Gibbs energy	0.29788