GENERAL INFO

Title: penthiopyrad_CONF308_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250375
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: -1559.37115818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4971 7.5487 -10.1438 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3264 -138.4846 -145.0458 19.1990 -16.7440 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115818 Eh
Zero-point correction 0.346690 Eh
Thermal correction to Energy 0.370808 Eh
Thermal correction to Enthalpy 0.371752 Eh
Thermal correction to Gibbs Free Energy 0.292020 Eh
Sum of electronic and zero-point Energies -1559.024469 Eh
Sum of electronic and thermal Energies -1559.000350 Eh
Sum of electronic and thermal Enthalpies -1558.999406 Eh
Sum of electronic and thermal Free Energies -1559.079138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4971 7.5487 -10.1438 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3264 -138.4846 -145.0458 19.1990 -16.7440 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115818 Eh

Energy Value Units
HF -1559.3711582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4971 7.5487 -10.1438 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3264 -138.4846 -145.0458 19.1990 -16.7440 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115818 Eh

Energy Value Units
HF -1559.3711582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4971 7.5487 -10.1438 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3264 -138.4846 -145.0458 19.1990 -16.7440 -7.6720

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45599158 Eh

Energy Value Units
HF -1559.4559916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4012 7.4426 -10.0200 12.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0287 -138.0275 -144.6155 18.9049 -16.2875 -7.6181

Report data Creative Commons License
This HTML file Creative Commons License