retrievium

C[C@@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)N3C(=O)[C@H]4C=CC=CC4=NC3=O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@@H](C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)N3C(=O)[C@H]4C=CC=CC4=NC3=O
Molar mass	491.18048
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	8.72961
Number of basis functions	590
Zero Point Vibrational Energy	0.51999
InChI	InChI=1/C25H25N5O6/c1-13(21(31)28-14(2)24(34)35)27-22(32)20(11-15-12-26-18-9-5-3-7-16(15)18)30-23(33)17-8-4-6-10-19(17)29-25(30)36/h3-10,13-14,17,20,26H,11-12H2,1-2H3,(H,27,32)(H,28,31)/t13-,14+,17-,20-/m0/s1/f/h27-28H
Number of occupied orbitals	129
Energy at 0K	-1682.156984
Input SMILES	C[C@@H](C(=O)N[C@@H](C(=O)[O-])C)NC(=O)[C@@H](N1C(=O)N=C2[C@@H](C1=O)C=CC=C2)CC1=c2ccccc2=[NH+]C1
Number of orbitals	590
Number of virtual orbitals	461
Standard InChI	InChI=1S/C25H25N5O6/c1-13(21(31)28-14(2)24(34)35)27-22(32)20(11-15-12-26-18-9-5-3-7-16(15)18)30-23(33)17-8-4-6-10-19(17)29-25(30)36/h3-10,13-14,17,20,26H,11-12H2,1-2H3,(H,27,32)(H,28,31)/t13-,14+,17-,20-/m0/s1
Total Energy	-1682.126461
Entropy	3.214959D-04
Number of imaginary frequencies	0
Enthalpy	-1682.125516
Standard InChI Key	InChIKey=MLQBGSHWHHXNQR-ACNBBOPNSA-N
Final Isomeric SMILES	C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C[C]1CN[C]2[CH][CH]C=C[C]12)N3C(=O)N=C4C=CC=C[C@@H]4C3=O)[C]([O])[O]
SMILES	O=C([C@@H](N1C(=O)N=[C]2[CH]=CC=C[C@@H]2C1=O)C[C]1[C]2[CH]=[CH][CH][CH][C]2NC1)N[C@H]([C]([NH][C@@H]([C]([O])[O])C)=O)C
Gibbs energy	-1682.22137
Thermal correction to Energy	0.550513
Thermal correction to Enthalpy	0.551458
Thermal correction to Gibbs energy	0.455604