GENERAL INFO

Title: penoxsulam_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431089
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14F5N5O5S
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: -2165.91493854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5237 -1.7224 10.7973 14.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3290 -167.8803 -190.7596 13.4434 -25.4057 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493854 Eh
Zero-point correction 0.315765 Eh
Thermal correction to Energy 0.344639 Eh
Thermal correction to Enthalpy 0.345583 Eh
Thermal correction to Gibbs Free Energy 0.254402 Eh
Sum of electronic and zero-point Energies -2165.599173 Eh
Sum of electronic and thermal Energies -2165.570299 Eh
Sum of electronic and thermal Enthalpies -2165.569355 Eh
Sum of electronic and thermal Free Energies -2165.660537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5237 -1.7224 10.7973 14.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3290 -167.8803 -190.7596 13.4434 -25.4057 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493854 Eh

Energy Value Units
HF -2165.9149385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5237 -1.7224 10.7973 14.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3290 -167.8803 -190.7596 13.4434 -25.4057 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -2165.91493854 Eh

Energy Value Units
HF -2165.9149385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5237 -1.7224 10.7973 14.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3290 -167.8803 -190.7596 13.4434 -25.4057 1.5454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2166.08687789 Eh

Energy Value Units
HF -2166.0868779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2142 -1.7522 10.3422 13.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7138 -166.8454 -189.4731 12.8232 -24.5606 1.6112

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