retrievium

CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC[C@H](C)N1C(=O)[C@@H]2[C@H](N[C@@]3([C@@H]2C1=O)c4cccc(c4NC3=O)Cl)CCC(=O)[O-]
Molar mass	418.11697
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.47874
Number of basis functions	481
Zero Point Vibrational Energy	0.424037
InChI	InChI=1/C20H21ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)/t9-,12+,14+,15-,20+/m0/s1/f/h22H
Number of occupied orbitals	110
Energy at 0K	-1766.407184
Input SMILES	CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl)C
Number of orbitals	481
Number of virtual orbitals	371
Standard InChI	InChI=1S/C20H21ClN3O5/c1-3-9(2)24-17(27)14-12(7-8-13(25)26)23-20(15(14)18(24)28)10-5-4-6-11(21)16(10)22-19(20)29/h4-6,9,12,14-15,23H,3,7-8H2,1-2H3,(H,22,29)/t9-,12+,14+,15-,20+/m0/s1
Total Energy	-1766.381935
Entropy	2.868455D-04
Number of imaginary frequencies	0
Enthalpy	-1766.380991
Standard InChI Key	InChIKey=GOIOTPKMVAJAAC-ZNBYNWONSA-N
Final Isomeric SMILES	CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CCC([O])=O)N[C@]3([C]4[CH][CH][CH][C](Cl)[C]4NC3=O)[C@@H]2C1=O
SMILES	CC[C@@H](N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC[C]([O])=O)C(=O)N[C]2[C]1[CH][CH][CH][C]2Cl)C
Gibbs energy	-1766.466514
Thermal correction to Energy	0.449286
Thermal correction to Enthalpy	0.45023
Thermal correction to Gibbs energy	0.364707