2,2'-Bithiophene | C8H6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PEXO
FormulaC8H6S2
IUPAC InChI Key
OHZAHWOAMVVGEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
IUPAC Name
2-thiophen-2-ylthiophene
Common Name2,2'-Bithiophene
Canonical SMILES (Daylight)
c1csc(c1)c1cccs1
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID236805
ChemSpider ID61428
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time16 days, 13:38:10 (hh:mm:ss)

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