retrievium

CC(=CCSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c3cccc(c3)Cl)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=CCSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c3cccc(c3)Cl)C
Molar mass	370.05765
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.15768
Number of basis functions	395
Zero Point Vibrational Energy	0.355963
InChI	InChI=1/C16H19ClN2O2S2/c1-11(2)6-7-22-16-18-14-9-23(20,21)10-15(14)19(16)13-5-3-4-12(17)8-13/h3-6,8,14-15H,7,9-10H2,1-2H3/t14-,15+/m1/s1
Number of occupied orbitals	97
Energy at 0K	-2129.631242
Input SMILES	CC(=CCSC1=N[C@H]2[C@@H](N1c1cccc(c1)Cl)CS(=O)(=O)C2)C
Number of orbitals	395
Number of virtual orbitals	298
Standard InChI	InChI=1S/C16H19ClN2O2S2/c1-11(2)6-7-22-16-18-14-9-23(20,21)10-15(14)19(16)13-5-3-4-12(17)8-13/h3-6,8,14-15H,7,9-10H2,1-2H3/t14-,15+/m1/s1
Total Energy	-2129.609925
Entropy	2.581855D-04
Number of imaginary frequencies	0
Enthalpy	-2129.608981
Standard InChI Key	InChIKey=WGBTYTHRMATWSM-CABCVRRESA-N
Final Isomeric SMILES	CC(C)=CCSC1=N[C@@H]2C[S]([O])(=O)C[C@@H]2N1[C]3[CH][CH][CH][C](Cl)[CH]3
SMILES	CC(=CCSC1=N[C@H]2[C@@H](N1[C]1[CH][CH][CH][C]([CH]1)Cl)C[S@@](=O)([O])C2)C
Gibbs energy	-2129.685959
Thermal correction to Energy	0.377279
Thermal correction to Enthalpy	0.378224
Thermal correction to Gibbs energy	0.301246