GENERAL INFO

Title: penthiopyrad_CONF271_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250382
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: -1559.36557863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5533 4.7042 6.2285 12.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2930 -150.1705 -141.7461 13.3518 10.9108 -0.9823

JOB |

Energies

Energy Value Units
SCF Done: -1559.36557863 Eh
Zero-point correction 0.345822 Eh
Thermal correction to Energy 0.370247 Eh
Thermal correction to Enthalpy 0.371191 Eh
Thermal correction to Gibbs Free Energy 0.288953 Eh
Sum of electronic and zero-point Energies -1559.019756 Eh
Sum of electronic and thermal Energies -1558.995332 Eh
Sum of electronic and thermal Enthalpies -1558.994387 Eh
Sum of electronic and thermal Free Energies -1559.076625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5533 4.7042 6.2285 12.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2930 -150.1705 -141.7461 13.3518 10.9108 -0.9823

JOB |

Energies

Energy Value Units
SCF Done: -1559.36557863 Eh

Energy Value Units
HF -1559.3655786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5533 4.7042 6.2285 12.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2930 -150.1705 -141.7461 13.3518 10.9108 -0.9823

JOB |

Energies

Energy Value Units
SCF Done: -1559.36557863 Eh

Energy Value Units
HF -1559.3655786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5533 4.7042 6.2285 12.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2930 -150.1705 -141.7461 13.3518 10.9108 -0.9823

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45031939 Eh

Energy Value Units
HF -1559.4503194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3807 4.6165 6.1030 12.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2141 -149.8522 -141.3351 13.2426 10.7469 -1.0967

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