GENERAL INFO

Title: mefenacet_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H14N2O2S
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: -1276.59241412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 4.1448 -2.1121 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241412 Eh
Zero-point correction 0.269884 Eh
Thermal correction to Energy 0.287948 Eh
Thermal correction to Enthalpy 0.288892 Eh
Thermal correction to Gibbs Free Energy 0.220393 Eh
Sum of electronic and zero-point Energies -1276.322530 Eh
Sum of electronic and thermal Energies -1276.304466 Eh
Sum of electronic and thermal Enthalpies -1276.303522 Eh
Sum of electronic and thermal Free Energies -1276.372021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 4.1448 -2.1121 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241412 Eh

Energy Value Units
HF -1276.5924141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 4.1448 -2.1121 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241412 Eh

Energy Value Units
HF -1276.5924141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5687 4.1448 -2.1121 6.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -126.9045 -130.1923 -3.9562 -3.0352 10.2500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.66194230 Eh

Energy Value Units
HF -1276.6619423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5674 3.9907 -2.1162 6.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3696 -126.4955 -129.8273 -3.7378 -2.8335 10.2381

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