retrievium

CC(C)c1ccc(cc1)[C@H]2C/C(=C/3\C(=O)NC(=O)N(C3=O)c4ccc(cc4)Cl)/NN2C(=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)c1ccc(cc1)[C@H]2C/C(=C/3\C(=O)NC(=O)N(C3=O)c4ccc(cc4)Cl)/NN2C(=O)C
Molar mass	466.14078
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.31984
Number of basis functions	545
Zero Point Vibrational Energy	0.473688
InChI	InChI=1/C24H23ClN4O4/c1-13(2)15-4-6-16(7-5-15)20-12-19(27-29(20)14(3)30)21-22(31)26-24(33)28(23(21)32)18-10-8-17(25)9-11-18/h4-11,13,20,27H,12H2,1-3H3,(H,26,31,33)/t20-/m1/s1/f/h26H
Number of occupied orbitals	122
Energy at 0K	-1898.559103
Input SMILES	Clc1ccc(cc1)N1C(=O)NC(=O)/C(=C/2\C[C@@H](N(N2)C(=O)C)c2ccc(cc2)C(C)C)/C1=O
Number of orbitals	545
Number of virtual orbitals	423
Standard InChI	InChI=1S/C24H23ClN4O4/c1-13(2)15-4-6-16(7-5-15)20-12-19(27-29(20)14(3)30)21-22(31)26-24(33)28(23(21)32)18-10-8-17(25)9-11-18/h4-11,13,20,27H,12H2,1-3H3,(H,26,31,33)/t20-/m1/s1
Total Energy	-1898.530919
Entropy	3.126950D-04
Number of imaginary frequencies	0
Enthalpy	-1898.529975
Standard InChI Key	InChIKey=AYWHQYQOCCVVCX-HXUWFJFHSA-N
Final Isomeric SMILES	CC(C)[C]1[CH][CH][C]([CH][CH]1)[C@H]2C[C](NN2C(C)=O)[C]3C(=O)NC(=O)N([C]4[CH][CH][C](Cl)[CH][CH]4)C3=O
SMILES	Cl[C]1[CH][CH][C]([CH][CH]1)N1C(=O)NC(=O)[C]([C]2[NH]N([C@H](C2)[C]2[CH][CH][C]([CH][CH]2)C(C)C)C(=O)C)C1=O
Gibbs energy	-1898.623205
Thermal correction to Energy	0.501871
Thermal correction to Enthalpy	0.502815
Thermal correction to Gibbs energy	0.409585