GENERAL INFO

Title: mefenacet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369436
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

JOB |

Energies

Energy Value Units
SCF Done: -1276.57625037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 3.0527 1.0940 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3072 -132.7023 -122.8702 5.8016 2.3229 -3.9987

JOB |

Energies

Energy Value Units
SCF Done: -1276.57625037 Eh
Zero-point correction 0.270018 Eh
Thermal correction to Energy 0.288070 Eh
Thermal correction to Enthalpy 0.289014 Eh
Thermal correction to Gibbs Free Energy 0.222087 Eh
Sum of electronic and zero-point Energies -1276.306232 Eh
Sum of electronic and thermal Energies -1276.288181 Eh
Sum of electronic and thermal Enthalpies -1276.287236 Eh
Sum of electronic and thermal Free Energies -1276.354163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 3.0527 1.0940 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3072 -132.7023 -122.8702 5.8016 2.3229 -3.9987

JOB |

Energies

Energy Value Units
SCF Done: -1276.57625037 Eh

Energy Value Units
HF -1276.5762504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 3.0527 1.0940 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3072 -132.7023 -122.8702 5.8016 2.3229 -3.9987

JOB |

Energies

Energy Value Units
SCF Done: -1276.57625037 Eh

Energy Value Units
HF -1276.5762504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 3.0527 1.0940 4.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3072 -132.7023 -122.8702 5.8016 2.3229 -3.9987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.64696595 Eh

Energy Value Units
HF -1276.646966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5629 2.9449 1.1222 4.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3008 -132.1598 -122.7826 5.8049 2.4427 -3.9682

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