GENERAL INFO

Title: mefenacet_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369426
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: -1276.59241419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5664 4.1438 -2.1129 6.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8600 -126.8971 -130.1953 -3.9541 -3.0340 10.2592

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241419 Eh
Zero-point correction 0.269887 Eh
Thermal correction to Energy 0.287950 Eh
Thermal correction to Enthalpy 0.288894 Eh
Thermal correction to Gibbs Free Energy 0.220411 Eh
Sum of electronic and zero-point Energies -1276.322527 Eh
Sum of electronic and thermal Energies -1276.304464 Eh
Sum of electronic and thermal Enthalpies -1276.303520 Eh
Sum of electronic and thermal Free Energies -1276.372004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5664 4.1438 -2.1129 6.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8600 -126.8971 -130.1953 -3.9541 -3.0340 10.2592

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241419 Eh

Energy Value Units
HF -1276.5924142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5664 4.1438 -2.1129 6.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8600 -126.8971 -130.1953 -3.9541 -3.0340 10.2592

JOB |

Energies

Energy Value Units
SCF Done: -1276.59241419 Eh

Energy Value Units
HF -1276.5924142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5664 4.1438 -2.1129 6.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8600 -126.8971 -130.1953 -3.9541 -3.0340 10.2592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.66194303 Eh

Energy Value Units
HF -1276.661943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5651 3.9897 -2.1169 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3846 -126.4881 -129.8304 -3.7358 -2.8323 10.2470

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