retrievium

c1ccc(cc1)S(=O)(=O)/N=C(/[C@H]2CCS(=O)(=O)C2)\[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1ccc(cc1)S(=O)(=O)/N=C(/[C@H]2CCS(=O)(=O)C2)\[O-]
Molar mass	302.01569
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.4306
Number of basis functions	317
Zero Point Vibrational Energy	0.246329
InChI	InChI=1/C11H12NO5S2/c13-11(9-6-7-18(14,15)8-9)12-19(16,17)10-4-2-1-3-5-10/h1-5,9H,6-8H2/t9-/m0/s1
Number of occupied orbitals	79
Energy at 0K	-1646.997534
Input SMILES	[O-]/C(=N\S(=O)(=O)c1ccccc1)/[C@H]1CCS(=O)(=O)C1
Number of orbitals	317
Number of virtual orbitals	238
Standard InChI	InChI=1S/C11H12NO5S2/c13-11(9-6-7-18(14,15)8-9)12-19(16,17)10-4-2-1-3-5-10/h1-5,9H,6-8H2/t9-/m0/s1
Total Energy	-1646.981323
Entropy	2.213953D-04
Number of imaginary frequencies	0
Enthalpy	-1646.980379
Standard InChI Key	InChIKey=NHMHQANZVOJKMP-VIFPVBQESA-N
Final Isomeric SMILES	[O][S]([O])([N]C(=O)[C@H]1CC[S]([O])(=O)C1)[C]2[CH][CH][CH][CH][CH]2
SMILES	O=[C]([N][S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)[C@H]1CC[S@](=O)([O])C1
Gibbs energy	-1647.046388
Thermal correction to Energy	0.262539
Thermal correction to Enthalpy	0.263483
Thermal correction to Gibbs energy	0.197474