GENERAL INFO

Title: mefenacet_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369433
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: -1276.57511917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 3.5355 1.0123 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1703 -134.9009 -125.0601 6.3127 -5.0066 -3.2318

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511917 Eh
Zero-point correction 0.270022 Eh
Thermal correction to Energy 0.288098 Eh
Thermal correction to Enthalpy 0.289042 Eh
Thermal correction to Gibbs Free Energy 0.220611 Eh
Sum of electronic and zero-point Energies -1276.305097 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 -1276.354508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 3.5355 1.0123 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1703 -134.9009 -125.0601 6.3127 -5.0066 -3.2318

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511917 Eh

Energy Value Units
HF -1276.5751192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 3.5355 1.0123 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1703 -134.9009 -125.0601 6.3127 -5.0066 -3.2318

JOB |

Energies

Energy Value Units
SCF Done: -1276.57511917 Eh

Energy Value Units
HF -1276.5751192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9538 3.5355 1.0123 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1703 -134.9009 -125.0601 6.3127 -5.0066 -3.2318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1276.64599496 Eh

Energy Value Units
HF -1276.645995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8884 3.5010 0.9570 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3036 -134.6836 -124.7209 6.3745 -4.7288 -3.1866

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