GENERAL INFO

Title: penthiopyrad_CONF171_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1559.36723374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0443 9.0417 -0.9804 12.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5328 -148.8339 -143.0190 20.9925 2.0176 -7.1124

JOB |

Energies

Energy Value Units
SCF Done: -1559.36723374 Eh
Zero-point correction 0.345641 Eh
Thermal correction to Energy 0.370047 Eh
Thermal correction to Enthalpy 0.370992 Eh
Thermal correction to Gibbs Free Energy 0.289039 Eh
Sum of electronic and zero-point Energies -1559.021593 Eh
Sum of electronic and thermal Energies -1558.997186 Eh
Sum of electronic and thermal Enthalpies -1558.996242 Eh
Sum of electronic and thermal Free Energies -1559.078194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0443 9.0417 -0.9804 12.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5328 -148.8339 -143.0190 20.9925 2.0176 -7.1124

JOB |

Energies

Energy Value Units
SCF Done: -1559.36723374 Eh

Energy Value Units
HF -1559.3672337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0443 9.0417 -0.9804 12.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5328 -148.8339 -143.0190 20.9925 2.0176 -7.1124

JOB |

Energies

Energy Value Units
SCF Done: -1559.36723374 Eh

Energy Value Units
HF -1559.3672337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0443 9.0417 -0.9804 12.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5328 -148.8339 -143.0190 20.9925 2.0176 -7.1124

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45169610 Eh

Energy Value Units
HF -1559.4516961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8836 8.8760 -0.9536 11.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5121 -148.4943 -142.5573 20.7213 2.0111 -7.0725

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