retrievium

CC(C)c1ccc(cc1)NC(=O)CN(c2ccccc2)S(=O)(=O)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(C)c1ccc(cc1)NC(=O)CN(c2ccccc2)S(=O)(=O)C
Molar mass	346.13511
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.76611
Number of basis functions	408
Zero Point Vibrational Energy	0.405271
InChI	InChI=1/C18H22N2O3S/c1-14(2)15-9-11-16(12-10-15)19-18(21)13-20(24(3,22)23)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,19,21)/f/h19H
Number of occupied orbitals	92
Energy at 0K	-1424.983534
Input SMILES	CC(c1ccc(cc1)NC(=O)CN(S(=O)(=O)C)c1ccccc1)C
Number of orbitals	408
Number of virtual orbitals	316
Standard InChI	InChI=1S/C18H22N2O3S/c1-14(2)15-9-11-16(12-10-15)19-18(21)13-20(24(3,22)23)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,19,21)
Total Energy	-1424.961455
Entropy	2.634010D-04
Number of imaginary frequencies	0
Enthalpy	-1424.960511
Standard InChI Key	InChIKey=FSQUJVZICDTZQZ-UHFFFAOYSA-N
Final Isomeric SMILES	CC(C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN([C]2[CH][CH][CH][CH][CH]2)[S](C)([O])=O
SMILES	CC([C]1[CH][CH][C]([CH][CH]1)NC(=O)CN([S@]([O])(=O)C)[C]1[CH][CH][CH][CH][CH]1)C
Gibbs energy	-1425.039044
Thermal correction to Energy	0.42735
Thermal correction to Enthalpy	0.428294
Thermal correction to Gibbs energy	0.349761