GENERAL INFO

Title: penthiopyrad_CONF441_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250359
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: -1559.36726075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8990 -11.1203 4.8409 12.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8349 -126.2528 -154.4946 -31.3077 5.6120 0.8792

JOB |

Energies

Energy Value Units
SCF Done: -1559.36726075 Eh
Zero-point correction 0.345863 Eh
Thermal correction to Energy 0.370403 Eh
Thermal correction to Enthalpy 0.371347 Eh
Thermal correction to Gibbs Free Energy 0.289428 Eh
Sum of electronic and zero-point Energies -1559.021398 Eh
Sum of electronic and thermal Energies -1558.996858 Eh
Sum of electronic and thermal Enthalpies -1558.995914 Eh
Sum of electronic and thermal Free Energies -1559.077832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8990 -11.1203 4.8409 12.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8349 -126.2528 -154.4946 -31.3077 5.6120 0.8792

JOB |

Energies

Energy Value Units
SCF Done: -1559.36726075 Eh

Energy Value Units
HF -1559.3672608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8990 -11.1203 4.8409 12.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8349 -126.2528 -154.4946 -31.3077 5.6120 0.8792

JOB |

Energies

Energy Value Units
SCF Done: -1559.36726075 Eh

Energy Value Units
HF -1559.3672608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8990 -11.1203 4.8409 12.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8349 -126.2528 -154.4946 -31.3077 5.6120 0.8792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45195477 Eh

Energy Value Units
HF -1559.4519548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9064 -10.9134 4.8141 12.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7803 -126.2346 -153.7919 -30.9464 5.3745 0.8019

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