retrievium

CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC1=C([C@H]([C@H]2C(=NC(=O)NC2=O)N1)c3ccc(c(c3)Cl)Cl)C(=O)OCC=C
Molar mass	407.04396
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.27114
Number of basis functions	443
Zero Point Vibrational Energy	0.335745
InChI	InChI=1/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1/f/h21,23H
Number of occupied orbitals	105
Energy at 0K	-2071.818286
Input SMILES	C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1c1ccc(c(c1)Cl)Cl
Number of orbitals	443
Number of virtual orbitals	338
Standard InChI	InChI=1S/C18H15Cl2N3O4/c1-3-6-27-17(25)12-8(2)21-15-14(16(24)23-18(26)22-15)13(12)9-4-5-10(19)11(20)7-9/h3-5,7,13-14H,1,6H2,2H3,(H2,21,22,23,24,26)/t13-,14+/m1/s1
Total Energy	-2071.794925
Entropy	2.717625D-04
Number of imaginary frequencies	0
Enthalpy	-2071.793981
Standard InChI Key	InChIKey=JZZUMWJJTXGYCQ-KGLIPLIRSA-N
Final Isomeric SMILES	CC1=C([C@@H]([C]2[CH][CH][C](Cl)[C](Cl)[CH]2)[C@@H]3C(=O)NC(=O)N=C3N1)C(=O)OCC=C
SMILES	C=CCOC(=O)C1=C(C)NC2=NC(=O)NC(=O)[C@H]2[C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl
Gibbs energy	-2071.875007
Thermal correction to Energy	0.359106
Thermal correction to Enthalpy	0.36005
Thermal correction to Gibbs energy	0.279025