retrievium

c1cc([nH+]cc1O)C[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@H](O2)n3ccc(=O)[nH]c3=O)O)O)C(=O)[O-])[NH3+]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1cc([nH+]cc1O)C[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@H](O2)n3ccc(=O)[nH]c3=O)O)O)C(=O)[O-])[NH3+]
Molar mass	452.14175
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.20745
Number of basis functions	524
Zero Point Vibrational Energy	0.464156
InChI	InChI=1/C18H22N5O9/c19-9(5-7-1-2-8(24)6-20-7)15(28)22-11(17(29)30)14-12(26)13(27)16(32-14)23-4-3-10(25)21-18(23)31/h1-4,6,9,11-14,16,20,24,26-27H,5H2,19H3,(H,22,28)(H,21,25,31)/t9-,11-,12-,13+,14+,16-/m0/s1/f/h21-22H
Number of occupied orbitals	118
Energy at 0K	-1639.801322
Input SMILES	O=c1ccn(c(=O)[nH]1)[C@H]1O[C@@H]([C@H]([C@H]1O)O)[C@@H](C(=O)[O-])NC(=O)[C@H](Cc1ccc(c[nH+]1)O)[NH3+]
Number of orbitals	524
Number of virtual orbitals	406
Standard InChI	InChI=1S/C18H22N5O9/c19-9(5-7-1-2-8(24)6-20-7)15(28)22-11(17(29)30)14-12(26)13(27)16(32-14)23-4-3-10(25)21-18(23)31/h1-4,6,9,11-14,16,20,24,26-27H,5H2,19H3,(H,22,28)(H,21,25,31)/t9-,11-,12-,13+,14+,16-/m0/s1
Total Energy	-1639.774909
Entropy	2.823445D-04
Number of imaginary frequencies	0
Enthalpy	-1639.773965
Standard InChI Key	InChIKey=KOBPIYHHQBRURU-QHVJXGMISA-N
Final Isomeric SMILES	[NH3][C@@H](C[C]1[CH][CH][C](O)[CH]N1)C(=O)N[C@@H]([C@H]2O[C@@H]([C@H](O)[C@@H]2O)N3C=CC(=O)N[C]3[O])C([O])=O
SMILES	O=C1C=CN([C]([O])N1)[C@H]1O[C@@H]([C@H]([C@H]1O)O)[C@@H]([C]([O])=O)[NH][C](=O)[C@H](C[C]1[CH][CH][C]([CH][NH]1)O)[NH3]
Gibbs energy	-1639.858146
Thermal correction to Energy	0.49057
Thermal correction to Enthalpy	0.491514
Thermal correction to Gibbs energy	0.407333