GENERAL INFO

Title: mefenacet_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369434
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: -1276.57511910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 3.5349 -1.0124 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1779 -134.8995 -125.0574 6.3110 5.0090 3.2323

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511910 Eh
Zero-point correction 0.270023 Eh
Thermal correction to Energy 0.288098 Eh
Thermal correction to Enthalpy 0.289042 Eh
Thermal correction to Gibbs Free Energy 0.220619 Eh
Sum of electronic and zero-point Energies -1276.305096 Eh
Sum of electronic and thermal Energies -1276.287021 Eh
Sum of electronic and thermal Enthalpies -1276.286077 Eh
Sum of electronic and thermal Free Energies -1276.354500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 3.5349 -1.0124 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1779 -134.8995 -125.0574 6.3110 5.0090 3.2323

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511910 Eh

Energy Value Units
HF -1276.5751191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 3.5349 -1.0124 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1779 -134.8995 -125.0574 6.3110 5.0090 3.2323

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511910 Eh

Energy Value Units
HF -1276.5751191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 3.5349 -1.0124 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1779 -134.8995 -125.0574 6.3110 5.0090 3.2323

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.64599484 Eh

Energy Value Units
HF -1276.6459948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 3.5004 -0.9570 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3109 -134.6821 -124.7184 6.3729 4.7313 3.1869

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