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    by phone: (CST)
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Documentation

expand menu collapse menu Manuals and Guides
  • PQS Manual (PDF)
  • PQSMol Manual (PDF)
  • PQS installation instructions and overview (TXT)
expand menu collapse menu Tutorials
  • Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
    • 1.1 Building the Lactic Acid molecule
    • 1.2 Creating a PQS input file
    • 1.3 Submitting the PQS job
    • 1.4 Visualizing the PQS job output
  • Tutorial 2 - VCD spectrum of CHFClBr
    • 2.1 Building CHFClBr
    • 2.2 Creating a PQS input file
    • 2.3 Submitting a PQS job
    • 2.4 Visualizing the PQS job output
  • Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
    • 3.1 Building Perfluoroanthracene
    • 3.2 Creating a PQS input file
    • 3.3 Submitting a PQS job
    • 3.4 Visualizing the PQS job output
    • 3.5 Building 1-Methoxy-Perfluoroanthracene
    • 3.6 Visualizing the PQS job output
    • 3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
    • 3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene
Tutorial 1 - Lactic Acid


Tutorial 1 - Lactic Acid

To get you started using PQSMOL and PQS , we will begin the tutorials with a simple example molecule - Lactic Acid.

Lactic acid, also known as milk acid or 2-hydroxypropanoic acid, is used in several biochemical processes in the human body. Its chemical formula is C3H6O3. It is schematically shown in Figures [*] and [*].


Image lactic
Lactic acid structure diagram
Image lactic-pqsview
Lactic acid structure

In this example we will:

  • build the molecule
  • perform an initial optimization, using the Sybyl5.2 force field
  • create a PQS input file
  • run a PQS calculation
  • examine the molecular orbitals and display the vibrational frequencies



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