GENERAL INFO

Title: penthiopyrad_CONF311_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250373
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: -1559.37115822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 -7.5495 10.1432 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3252 -138.4839 -145.0470 -19.2010 16.7429 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115822 Eh
Zero-point correction 0.346690 Eh
Thermal correction to Energy 0.370807 Eh
Thermal correction to Enthalpy 0.371751 Eh
Thermal correction to Gibbs Free Energy 0.292029 Eh
Sum of electronic and zero-point Energies -1559.024468 Eh
Sum of electronic and thermal Energies -1559.000351 Eh
Sum of electronic and thermal Enthalpies -1558.999407 Eh
Sum of electronic and thermal Free Energies -1559.079129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 -7.5495 10.1432 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3252 -138.4839 -145.0470 -19.2010 16.7429 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115822 Eh

Energy Value Units
HF -1559.3711582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 -7.5495 10.1432 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3252 -138.4839 -145.0470 -19.2010 16.7429 -7.6720

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115822 Eh

Energy Value Units
HF -1559.3711582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 -7.5495 10.1432 12.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3252 -138.4839 -145.0470 -19.2010 16.7429 -7.6720

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45599152 Eh

Energy Value Units
HF -1559.4559915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4009 -7.4435 10.0194 12.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0275 -138.0268 -144.6166 -18.9068 16.2864 -7.6181

Report data Creative Commons License
This HTML file Creative Commons License