retrievium

CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]4N1C(=O)c5c4cccc5

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]4N1C(=O)c5c4cccc5
Molar mass	487.27092
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.05261
Number of basis functions	610
Zero Point Vibrational Energy	0.648325
InChI	InChI=1/C29H36N4O3/c1-5-17(4)30-27(34)23(14-16(2)3)32-28(35)24-15-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,16-17,22-26,31H,5,14-15H2,1-4H3,(H,30,34)(H,32,35)/t17-,22+,23-,24-,25-,26+/m0/s1/f/h30,32H
Number of occupied orbitals	130
Energy at 0K	-1560.193881
Input SMILES	CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2N1C(=O)c1c2cccc1)CC(C)C)C
Number of orbitals	610
Number of virtual orbitals	480
Standard InChI	InChI=1S/C29H36N4O3/c1-5-17(4)30-27(34)23(14-16(2)3)32-28(35)24-15-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,16-17,22-26,31H,5,14-15H2,1-4H3,(H,30,34)(H,32,35)/t17-,22+,23-,24-,25-,26+/m0/s1
Total Energy	-1560.162022
Entropy	3.329264D-04
Number of imaginary frequencies	0
Enthalpy	-1560.161078
Standard InChI Key	InChIKey=IDHLEMJSQFSMBZ-RWGJGHLZSA-N
Final Isomeric SMILES	CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@@H]2[C@@H]4N1C(=O)c5ccccc45
SMILES	CC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CC2=C3C=CC=C[C@H]3N[C@@H]2[C@@H]2N1C(=O)c1c2cccc1)CC(C)C)C
Gibbs energy	-1560.26034
Thermal correction to Energy	0.680184
Thermal correction to Enthalpy	0.681129
Thermal correction to Gibbs energy	0.581867