GENERAL INFO

Title: penthiopyrad_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250402
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: -1559.36949956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9280 1.6491 6.2788 11.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2908 -151.3476 -136.1384 -15.9873 -3.1669 -9.2278

JOB |

Energies

Energy Value Units
SCF Done: -1559.36949956 Eh
Zero-point correction 0.345838 Eh
Thermal correction to Energy 0.370184 Eh
Thermal correction to Enthalpy 0.371128 Eh
Thermal correction to Gibbs Free Energy 0.290454 Eh
Sum of electronic and zero-point Energies -1559.023661 Eh
Sum of electronic and thermal Energies -1558.999315 Eh
Sum of electronic and thermal Enthalpies -1558.998371 Eh
Sum of electronic and thermal Free Energies -1559.079045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9281 1.6491 6.2788 11.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2908 -151.3476 -136.1384 -15.9873 -3.1669 -9.2278

JOB |

Energies

Energy Value Units
SCF Done: -1559.36949956 Eh

Energy Value Units
HF -1559.3694996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9280 1.6491 6.2788 11.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2908 -151.3476 -136.1384 -15.9873 -3.1669 -9.2278

JOB |

Energies

Energy Value Units
SCF Done: -1559.36949956 Eh

Energy Value Units
HF -1559.3694996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9280 1.6491 6.2788 11.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2908 -151.3476 -136.1384 -15.9873 -3.1669 -9.2278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45408389 Eh

Energy Value Units
HF -1559.4540839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7451 1.6316 6.1502 11.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5843 -150.8447 -135.7872 -15.6997 -3.2950 -9.2012

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