mol.entalpia

4               % input example for Acetamide (C2H5NO) using the G3 theory; in this line, give the number of different atom types
C H O N         % Types of atoms separated by a single space
2 5 1 1         % the corresponding number of each of the constituent atoms in the molecule 
-37.827717      % calculated energy of the first atom in the above list - C
-0.501003       % calculated energy of the second atom - H
-75.030991      % calculated energy of the third atom - O
-54.564343      % calculated energy of the last atom - N
-209.065410     % calculated energy of Acetamide
21              % number of harmonic frequencies 
46.7663         % input harmonic frequencies in any order
553.5548        % ....
915.3422        % ....
1242.1605       % ....
1617.1701       % ....
1988.0449       % ....
3335.7105       % ....
228.4403        % ....
601.3041        % ....
1078.8363       % ....
1463.7526       % ....
1628.9406       % .... 
3215.4788       % .... 
3837.0267       % ....
448.1598        % ....
696.1051        % ....
1169.3464       % ....
1562.2125       % ....
1798.5918       % ....  
3275.3645       % .... 
3965.8881       % last harmonic frequency
0.8929          % scaling factor that multiply harmonic frequencies
NOLIN           % If the molecule is linear input "LIN, otherwise "NOLIN"