GENERAL INFO

Title: penthiopyrad_CONF174_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250390
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: -1559.36724364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2115 8.9397 -0.6896 12.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9490 -147.9195 -144.0211 21.8015 2.9183 -6.7335

JOB |

Energies

Energy Value Units
SCF Done: -1559.36724364 Eh
Zero-point correction 0.345553 Eh
Thermal correction to Energy 0.370047 Eh
Thermal correction to Enthalpy 0.370992 Eh
Thermal correction to Gibbs Free Energy 0.288983 Eh
Sum of electronic and zero-point Energies -1559.021690 Eh
Sum of electronic and thermal Energies -1558.997196 Eh
Sum of electronic and thermal Enthalpies -1558.996252 Eh
Sum of electronic and thermal Free Energies -1559.078261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2115 8.9397 -0.6896 12.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9490 -147.9195 -144.0211 21.8015 2.9183 -6.7335

JOB |

Energies

Energy Value Units
SCF Done: -1559.36724364 Eh

Energy Value Units
HF -1559.3672436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2115 8.9397 -0.6896 12.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9490 -147.9195 -144.0211 21.8015 2.9183 -6.7335

JOB |

Energies

Energy Value Units
SCF Done: -1559.36724364 Eh

Energy Value Units
HF -1559.3672436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2115 8.9397 -0.6896 12.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9490 -147.9195 -144.0211 21.8015 2.9183 -6.7335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45171762 Eh

Energy Value Units
HF -1559.4517176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0522 8.7738 -0.6687 11.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9064 -147.5886 -143.5565 21.5062 2.8940 -6.7006

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