GENERAL INFO

Title: penoxsulam_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431088
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: -2165.91401455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9517 -4.2880 12.2140 16.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623

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Energies

Energy Value Units
SCF Done: -2165.91401455 Eh
Zero-point correction 0.315771 Eh
Thermal correction to Energy 0.344848 Eh
Thermal correction to Enthalpy 0.345792 Eh
Thermal correction to Gibbs Free Energy 0.253825 Eh
Sum of electronic and zero-point Energies -2165.598243 Eh
Sum of electronic and thermal Energies -2165.569166 Eh
Sum of electronic and thermal Enthalpies -2165.568222 Eh
Sum of electronic and thermal Free Energies -2165.660190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9517 -4.2880 12.2140 16.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9174 -213.3788 -180.5824 1.2731 -17.1649 -2.9623

JOB |

Energies

Energy Value Units
SCF Done: -2165.91401455 Eh

Energy Value Units
HF -2165.9140145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9517 -4.2880 12.2140 16.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623

JOB |

Energies

Energy Value Units
SCF Done: -2165.91401455 Eh

Energy Value Units
HF -2165.9140145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9517 -4.2880 12.2140 16.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9174 -213.3788 -180.5825 1.2731 -17.1649 -2.9623

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2166.08533402 Eh

Energy Value Units
HF -2166.085334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7343 -3.9838 11.7046 15.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5063 -210.6552 -179.6217 1.4659 -16.5713 -2.7786

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