Spartan Molecular Properties: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'08 provides a number of valuable properties. (Items in RED are not available in Spartan'08 Essential Edition.)
   
  Atomic Charges Mulliken and Natural Bond Orbital Charges are available as are charges based on fits to electrostatic potentials.
     
  Thermodynamics Enthalpies, entropies and free energies as well as isotope effects, based on calculated geometries and IR vibrational frequencies.
     
  Electrical Dipole, quadrapole and higher moments, polarizabilities (including alpha, beta, and gamma terms).
     
  Additional Properties Weight, Area, Volume, Symmetry Group, HOMO and LUMO Energies, Polar Surface Area, LogP, Ovality, Q-Minus, Q-Plus, Electronegativity and Hardness
     
  IR Spectra Vibrational spectra available from IR calculations including plotting and animation of vibrational modes.
     
  Solvation

Aqueous solvation energies from SM5.4 or SM50R models.

     
  NMR Calculations Chemical shift calculations are now available for Hartree-Fock and DFT models, and new in Spartan'08, an empirical model for coupling constants.
     
  UV/vis Spectra Vertical excitation spectra based using either CIS/CIS(D) or Time Dependent DFT models is provided.