retrievium

c1cc(c(cc1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1cc(c(cc1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O
Molar mass	497.09362
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.2412
Number of basis functions	547
Zero Point Vibrational Energy	0.483596
InChI	InChI=1/C18H24ClNO13/c19-7-3-6(20(28)29)1-2-8(7)30-17-15(27)13(25)16(10(5-22)32-17)33-18-14(26)12(24)11(23)9(4-21)31-18/h1-3,9-18,21-27H,4-5H2/t9-,10-,11+,12+,13-,14+,15+,16+,17+,18-/m0/s1
Number of occupied orbitals	130
Energy at 0K	-2182.049047
Input SMILES	OC[C@@H]1O[C@@H](Oc2ccc(cc2Cl)[N+](=O)[O-])[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O
Number of orbitals	547
Number of virtual orbitals	417
Standard InChI	InChI=1S/C18H24ClNO13/c19-7-3-6(20(28)29)1-2-8(7)30-17-15(27)13(25)16(10(5-22)32-17)33-18-14(26)12(24)11(23)9(4-21)31-18/h1-3,9-18,21-27H,4-5H2/t9-,10-,11+,12+,13-,14+,15+,16+,17+,18-/m0/s1
Total Energy	-2182.0187
Entropy	3.211471D-04
Number of imaginary frequencies	0
Enthalpy	-2182.017755
Standard InChI Key	InChIKey=RFGBZYLCQCJGOG-RDZGJIMISA-N
Final Isomeric SMILES	[O]N([O])[C]1[CH][CH][C](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C](Cl)[CH]1
SMILES	OC[C@@H]1O[C@@H](O[C]2[CH][CH][C]([CH][C]2Cl)[N]([O])[O])[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O
Gibbs energy	-2182.113505
Thermal correction to Energy	0.513943
Thermal correction to Enthalpy	0.514887
Thermal correction to Gibbs energy	0.419137