retrievium

CN(C)[C@@H]1[C@H]2C[C@@H]3[C@H](c4c(ccc(c4C(=O)C3=C([C@]2(C(=O)/C(=C(/N)\O)/C1=O)O)[O-])O)Cl)O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CN(C)[C@@H]1[C@H]2C[C@@H]3[C@H](c4c(ccc(c4C(=O)C3=C([C@]2(C(=O)/C(=C(/N)\O)/C1=O)O)[O-])O)Cl)O
Molar mass	463.09082
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.79275
Number of basis functions	524
Zero Point Vibrational Energy	0.428657
InChI	InChI=1/C21H20ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,31-32H,5,23H2,1-2H3/t6-,7+,14+,15+,21+/m0/s1
Number of occupied orbitals	121
Energy at 0K	-1973.723671
Input SMILES	CN([C@H]1C(=O)/C(=C(/O)\N)/C(=O)[C@]2([C@@H]1C[C@H]1C(=C2[O-])C(=O)c2c([C@@H]1O)c(Cl)ccc2O)O)C
Number of orbitals	524
Number of virtual orbitals	403
Standard InChI	InChI=1S/C21H20ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,31-32H,5,23H2,1-2H3/t6-,7+,14+,15+,21+/m0/s1
Total Energy	-1973.696974
Entropy	2.842160D-04
Number of imaginary frequencies	0
Enthalpy	-1973.696029
Standard InChI Key	InChIKey=IJVWZLHIJTUSIG-MRQGMUDQSA-N
Final Isomeric SMILES	CN(C)[C@@H]1[C@H]2C[C@H]3[C]([C]([O])[C]4[C](O)[CH][CH][C](Cl)[C]4[C@@H]3O)C(=O)[C@@]2(O)C(=O)[C]([C](N)O)C1=O
SMILES	CN([C@H]1C(=O)[C]([C]([NH2])O)C(=O)[C@]2([C@@H]1C[C@H]1[C]([C]2=O)[C]([O])[C]2[C]([C]([CH][CH][C]2O)Cl)[C@@H]1O)O)C
Gibbs energy	-1973.780768
Thermal correction to Energy	0.455354
Thermal correction to Enthalpy	0.456298
Thermal correction to Gibbs energy	0.371559