Click on one of the following links to learn more:
Main Page | Graphical User Interface | Computational Methods
Tasks Performed | Properties Calculated | New Features | User's Guide
Pricing | Maintenance

Spartan Molecular Properties: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan Student Edition provides a number of valuable properties.
   
  Atomic Charges Charges are available based on fits to electrostatic potentials.
     
  Thermodynamics Enthalpies, entropies, free energies, zero-point energies, and heat capacities, as well as isotope effects based on calculated geometries and vibrational frequencies.
     
  Electronic Dipole and higher moments available from quantum chemical calculations.
     
  Solvation Aqueous solvation energies from SM5.4 model for quantum mechanics and calculations and SM5 or for molecular mechanics calculations.
     
  Chemical Shifts NMR Chemical Shifts available from Hartree-Fock and DFT models.
     
  Geometric Volumes, areas, and polar surface areas.
     
  Additional HOMO and LUMO energies are calculated. Orbital energy diagrams are available.