GENERAL INFO

Title: mefenacet_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369432
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: -1276.57428276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 2.7658 -0.8918 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5864 -131.0470 -131.2477 -3.3276 -2.0417 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -1276.57428276 Eh
Zero-point correction 0.270101 Eh
Thermal correction to Energy 0.288178 Eh
Thermal correction to Enthalpy 0.289122 Eh
Thermal correction to Gibbs Free Energy 0.221127 Eh
Sum of electronic and zero-point Energies -1276.304182 Eh
Sum of electronic and thermal Energies -1276.286105 Eh
Sum of electronic and thermal Enthalpies -1276.285161 Eh
Sum of electronic and thermal Free Energies -1276.353155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 2.7658 -0.8918 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5865 -131.0470 -131.2477 -3.3276 -2.0417 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -1276.57428276 Eh

Energy Value Units
HF -1276.5742828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 2.7658 -0.8918 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5864 -131.0470 -131.2477 -3.3276 -2.0417 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -1276.57428276 Eh

Energy Value Units
HF -1276.5742828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 2.7658 -0.8918 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5864 -131.0470 -131.2477 -3.3276 -2.0417 4.2204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.64522541 Eh

Energy Value Units
HF -1276.6452254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6839 2.6220 -0.9128 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2419 -130.6743 -130.7967 -3.0688 -1.8646 4.2536

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