GENERAL INFO

Title: penthiopyrad_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250357
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: -1559.36752847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2208 -1.9871 0.3007 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3026 -159.6514 -140.5315 22.8310 13.7232 -4.6503

JOB |

Energies

Energy Value Units
SCF Done: -1559.36752847 Eh
Zero-point correction 0.345946 Eh
Thermal correction to Energy 0.370340 Eh
Thermal correction to Enthalpy 0.371284 Eh
Thermal correction to Gibbs Free Energy 0.290136 Eh
Sum of electronic and zero-point Energies -1559.021582 Eh
Sum of electronic and thermal Energies -1558.997188 Eh
Sum of electronic and thermal Enthalpies -1558.996244 Eh
Sum of electronic and thermal Free Energies -1559.077393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2208 -1.9871 0.3007 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3026 -159.6514 -140.5315 22.8310 13.7232 -4.6503

JOB |

Energies

Energy Value Units
SCF Done: -1559.36752847 Eh

Energy Value Units
HF -1559.3675285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2208 -1.9871 0.3007 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3026 -159.6514 -140.5315 22.8310 13.7232 -4.6503

JOB |

Energies

Energy Value Units
SCF Done: -1559.36752847 Eh

Energy Value Units
HF -1559.3675285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2208 -1.9871 0.3007 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3026 -159.6514 -140.5315 22.8310 13.7232 -4.6503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45193090 Eh

Energy Value Units
HF -1559.4519309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2115 -1.8547 0.3548 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4039 -159.0895 -140.0843 22.4263 13.3916 -4.5800

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