retrievium

c1ccc(cc1)/C(=C/2\[C@@H](N(C(=O)C2=O)CC[NH2+]CCO)c3ccc(cc3)F)/O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1ccc(cc1)/C(=C/2\[C@@H](N(C(=O)C2=O)CC[NH2+]CCO)c3ccc(cc3)F)/O
Molar mass	385.15636
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.26296
Number of basis functions	464
Zero Point Vibrational Energy	0.439513
InChI	InChI=1/C21H22FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,25-26H,10-13,23H2/t18-/m0/s1
Number of occupied orbitals	101
Energy at 0K	-1315.197855
Input SMILES	OCC[NH2+]CCN1[C@@H](c2ccc(cc2)F)/C(=C(\c2ccccc2)/O)/C(=O)C1=O
Number of orbitals	464
Number of virtual orbitals	363
Standard InChI	InChI=1S/C21H22FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,18,25-26H,10-13,23H2/t18-/m0/s1
Total Energy	-1315.174218
Entropy	2.727587D-04
Number of imaginary frequencies	0
Enthalpy	-1315.173274
Standard InChI Key	InChIKey=CXVRSEGSYMWWAO-SFHVURJKSA-N
Final Isomeric SMILES	OCC[NH2]CCN1[C@@H]([C]2[CH][CH][C](F)[CH][CH]2)[C]([C](O)[C]3[CH][CH][CH][CH][CH]3)C(=O)C1=O
SMILES	OCC[NH2]CC[N]1[C](=O)[C]([C]([C]([OH])[C]2[CH][CH][CH][CH][CH]2)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)F)=O
Gibbs energy	-1315.254597
Thermal correction to Energy	0.46315
Thermal correction to Enthalpy	0.464094
Thermal correction to Gibbs energy	0.38277