Spartan Molecular Properties: In addition to energies, equilibrium and transition-state geometries and frequencies, Spartan'06 provides a number of valuable properties.
   
  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
     
  Solvation

Aqueous solvation energies from SM5.4 or SM50R models. An additional mixed MM/QM procedure is also available.

     
  NMR Calculations Chemical shift calculations are now available for Hartree-Fock and new in Spartan'06, DFT models are also available. Future development will implement coupling constants.
     
  UV/vis Spectra Vertical excitation spectra based using either CIS/CIS(D) or Time Dependent DFT models is provided.