GENERAL INFO

Title: ethaboxam_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397338
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16N4OS2
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: -1634.06636261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 -8.3780 0.8035 8.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5074 -161.6328 -144.3581 -15.6455 -5.2994 -7.6357

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636261 Eh
Zero-point correction 0.285016 Eh
Thermal correction to Energy 0.306765 Eh
Thermal correction to Enthalpy 0.307709 Eh
Thermal correction to Gibbs Free Energy 0.230640 Eh
Sum of electronic and zero-point Energies -1633.781347 Eh
Sum of electronic and thermal Energies -1633.759598 Eh
Sum of electronic and thermal Enthalpies -1633.758654 Eh
Sum of electronic and thermal Free Energies -1633.835723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 -8.3780 0.8035 8.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5074 -161.6328 -144.3581 -15.6455 -5.2994 -7.6357

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636261 Eh

Energy Value Units
HF -1634.0663626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 -8.3780 0.8035 8.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5074 -161.6328 -144.3581 -15.6455 -5.2994 -7.6357

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636261 Eh

Energy Value Units
HF -1634.0663626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 -8.3780 0.8035 8.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5074 -161.6328 -144.3581 -15.6455 -5.2994 -7.6357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.14002184 Eh

Energy Value Units
HF -1634.1400218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2479 -8.4112 0.7381 8.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4085 -160.9941 -143.8915 -15.4723 -5.2128 -7.6976

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