GENERAL INFO

Title: tebuthiuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403029
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16N4OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1045.27596785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3631 -0.0327 -0.2546 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6059 -107.8381 -98.8947 -17.2071 3.0689 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -1045.27596785 Eh
Zero-point correction 0.254727 Eh
Thermal correction to Energy 0.271568 Eh
Thermal correction to Enthalpy 0.272512 Eh
Thermal correction to Gibbs Free Energy 0.209761 Eh
Sum of electronic and zero-point Energies -1045.021241 Eh
Sum of electronic and thermal Energies -1045.004400 Eh
Sum of electronic and thermal Enthalpies -1045.003456 Eh
Sum of electronic and thermal Free Energies -1045.066207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3631 -0.0327 -0.2546 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6059 -107.8381 -98.8947 -17.2071 3.0689 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -1045.27596785 Eh

Energy Value Units
HF -1045.2759679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3631 -0.0327 -0.2546 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6059 -107.8381 -98.8947 -17.2071 3.0689 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -1045.27596785 Eh

Energy Value Units
HF -1045.2759679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3631 -0.0327 -0.2546 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6059 -107.8381 -98.8947 -17.2071 3.0689 1.6810

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1045.32786362 Eh

Energy Value Units
HF -1045.3278636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3739 -0.0399 -0.2417 5.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8413 -107.3844 -98.5273 -16.9505 2.9820 1.6430

Report data Creative Commons License
This HTML file Creative Commons License