GENERAL INFO

Title: penthiopyrad_CONF365_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250360
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: -1559.37115849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 7.5561 10.1408 12.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115849 Eh
Zero-point correction 0.346663 Eh
Thermal correction to Energy 0.370803 Eh
Thermal correction to Enthalpy 0.371747 Eh
Thermal correction to Gibbs Free Energy 0.291852 Eh
Sum of electronic and zero-point Energies -1559.024496 Eh
Sum of electronic and thermal Energies -1559.000355 Eh
Sum of electronic and thermal Enthalpies -1558.999411 Eh
Sum of electronic and thermal Free Energies -1559.079307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 7.5561 10.1408 12.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115849 Eh

Energy Value Units
HF -1559.3711585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 7.5561 10.1408 12.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678

JOB |

Energies

Energy Value Units
SCF Done: -1559.37115849 Eh

Energy Value Units
HF -1559.3711585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 7.5561 10.1408 12.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3340 -138.4746 -145.0478 -19.2030 -16.7384 7.6678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45599142 Eh

Energy Value Units
HF -1559.4559914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4023 7.4501 10.0169 12.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0357 -138.0169 -144.6182 -18.9094 -16.2817 7.6141

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