GENERAL INFO

Title: penthiopyrad_CONF298_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250377
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: -1559.37115829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 7.5504 10.1437 12.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3289 -138.4872 -145.0376 -19.1947 -16.7451 7.6704

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115829 Eh
Zero-point correction 0.346664 Eh
Thermal correction to Energy 0.370802 Eh
Thermal correction to Enthalpy 0.371746 Eh
Thermal correction to Gibbs Free Energy 0.291875 Eh
Sum of electronic and zero-point Energies -1559.024494 Eh
Sum of electronic and thermal Energies -1559.000357 Eh
Sum of electronic and thermal Enthalpies -1558.999412 Eh
Sum of electronic and thermal Free Energies -1559.079283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 7.5504 10.1437 12.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3289 -138.4872 -145.0376 -19.1947 -16.7451 7.6704

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115829 Eh

Energy Value Units
HF -1559.3711583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 7.5504 10.1437 12.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3289 -138.4872 -145.0376 -19.1947 -16.7451 7.6704

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115829 Eh

Energy Value Units
HF -1559.3711583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 7.5504 10.1437 12.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3289 -138.4872 -145.0376 -19.1947 -16.7451 7.6704

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45599111 Eh

Energy Value Units
HF -1559.4559911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4000 7.4445 10.0198 12.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0308 -138.0292 -144.6080 -18.9012 -16.2883 7.6166

Report data Creative Commons License
This HTML file Creative Commons License