GENERAL INFO

Title: penthiopyrad_CONF309_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250374
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: -1559.36955535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8428 11.9790 -0.7957 13.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9640 -139.0316 -147.6695 21.7064 -5.7068 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1559.36955535 Eh
Zero-point correction 0.346314 Eh
Thermal correction to Energy 0.370624 Eh
Thermal correction to Enthalpy 0.371569 Eh
Thermal correction to Gibbs Free Energy 0.290432 Eh
Sum of electronic and zero-point Energies -1559.023242 Eh
Sum of electronic and thermal Energies -1558.998931 Eh
Sum of electronic and thermal Enthalpies -1558.997987 Eh
Sum of electronic and thermal Free Energies -1559.079123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8428 11.9790 -0.7957 13.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9639 -139.0316 -147.6695 21.7064 -5.7069 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1559.36955535 Eh

Energy Value Units
HF -1559.3695553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8428 11.9790 -0.7957 13.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9640 -139.0316 -147.6695 21.7064 -5.7068 -0.3694

JOB |

Energies

Energy Value Units
SCF Done: -1559.36955535 Eh

Energy Value Units
HF -1559.3695553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8428 11.9790 -0.7957 13.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9640 -139.0316 -147.6695 21.7064 -5.7068 -0.3694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45448113 Eh

Energy Value Units
HF -1559.4544811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6761 11.8247 -0.7577 13.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2529 -138.7991 -147.0957 21.1378 -5.6695 -0.4412

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