retrievium

CC(=O)/C(=N/Nc1ccccc1)/[C@@H]([C@H]2C(=O)[NH+]=c3ccccc3=[NH+]2)C(=O)c4ccccc4

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=O)/C(=N/Nc1ccccc1)/[C@@H]([C@H]2C(=O)[NH+]=c3ccccc3=[NH+]2)C(=O)c4ccccc4
Molar mass	426.16919
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	4.29882
Number of basis functions	524
Zero Point Vibrational Energy	0.461941
InChI	InChI=1/C25H22N4O3/c1-16(30)22(29-28-18-12-6-3-7-13-18)21(24(31)17-10-4-2-5-11-17)23-25(32)27-20-15-9-8-14-19(20)26-23/h2-15,21,23,26,28H,1H3,(H,27,32)/t21-,23-/m0/s1/f/h27H
Number of occupied orbitals	111
Energy at 0K	-1400.820565
Input SMILES	CC(=O)/C(=N/Nc1ccccc1)/[C@@H]([C@@H]1[NH+]=c2ccccc2=[NH+]C1=O)C(=O)c1ccccc1
Number of orbitals	524
Number of virtual orbitals	413
Standard InChI	InChI=1S/C25H22N4O3/c1-16(30)22(29-28-18-12-6-3-7-13-18)21(24(31)17-10-4-2-5-11-17)23-25(32)27-20-15-9-8-14-19(20)26-23/h2-15,21,23,26,28H,1H3,(H,27,32)/t21-,23-/m0/s1
Total Energy	-1400.794932
Entropy	2.846051D-04
Number of imaginary frequencies	0
Enthalpy	-1400.793988
Standard InChI Key	InChIKey=DHTCYKQZYYENGC-GMAHTHKFSA-N
Final Isomeric SMILES	CC(=O)[C]([N]N[C]1[CH][CH][CH][CH][CH]1)[C@H]([C]([O])[C]2[CH][CH][CH][CH][CH]2)[C@@H]3N[C]4C=CC=C[C]4NC3=O
SMILES	O=C1[NH][C]2[CH]=CC=[CH][C]2[NH][C@H]1[C@@H]([C]([O])[C]1[CH][CH][CH][CH][CH]1)[C]([N][NH][C]1[CH][CH][CH][CH][CH]1)C(=O)C
Gibbs energy	-1400.878843
Thermal correction to Energy	0.487573
Thermal correction to Enthalpy	0.488518
Thermal correction to Gibbs energy	0.403663