retrievium

C[C@H](C(=O)N1CCCCCC1)OC(=O)c2cc(ccc2N3CCOCC3)S(=O)(=O)N(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H](C(=O)N1CCCCCC1)OC(=O)c2cc(ccc2N3CCOCC3)S(=O)(=O)N(C)C
Molar mass	467.20901
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.27304
Number of basis functions	550
Zero Point Vibrational Energy	0.592757
InChI	InChI=1/C22H33N3O6S/c1-17(21(26)25-10-6-4-5-7-11-25)31-22(27)19-16-18(32(28,29)23(2)3)8-9-20(19)24-12-14-30-15-13-24/h8-9,16-17H,4-7,10-15H2,1-3H3/t17-/m1/s1
Number of occupied orbitals	125
Energy at 0K	-1861.681261
Input SMILES	C[C@H](C(=O)N1CCCCCC1)OC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N(C)C
Number of orbitals	550
Number of virtual orbitals	425
Standard InChI	InChI=1S/C22H33N3O6S/c1-17(21(26)25-10-6-4-5-7-11-25)31-22(27)19-16-18(32(28,29)23(2)3)8-9-20(19)24-12-14-30-15-13-24/h8-9,16-17H,4-7,10-15H2,1-3H3/t17-/m1/s1
Total Energy	-1861.651339
Entropy	3.205903D-04
Number of imaginary frequencies	0
Enthalpy	-1861.650394
Standard InChI Key	InChIKey=XAPVUKPRBRXIMV-QGZVFWFLSA-N
Final Isomeric SMILES	C[C@@H](OC(=O)[C]1[CH][C]([CH][CH][C]1N2CCOCC2)[S](=O)(=O)N(C)C)C(=O)N3CCCCCC3
SMILES	C[C@H](C(=O)N1CCCCCC1)OC(=O)[C]1[CH][C]([CH][CH][C]1N1CCOCC1)S(=O)(=O)N(C)C
Gibbs energy	-1861.745978
Thermal correction to Energy	0.622679
Thermal correction to Enthalpy	0.623623
Thermal correction to Gibbs energy	0.52804