GENERAL INFO

Title: trifloxysulfuron-Na_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
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: -1965.25985132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7026 11.5806 -4.8664 13.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985132 Eh
Zero-point correction 0.300571 Eh
Thermal correction to Energy 0.327478 Eh
Thermal correction to Enthalpy 0.328422 Eh
Thermal correction to Gibbs Free Energy 0.241910 Eh
Sum of electronic and zero-point Energies -1964.959280 Eh
Sum of electronic and thermal Energies -1964.932373 Eh
Sum of electronic and thermal Enthalpies -1964.931429 Eh
Sum of electronic and thermal Free Energies -1965.017941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7026 11.5806 -4.8664 13.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985132 Eh

Energy Value Units
HF -1965.2598513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7026 11.5806 -4.8664 13.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985132 Eh

Energy Value Units
HF -1965.2598513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7026 11.5806 -4.8664 13.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.41898343 Eh

Energy Value Units
HF -1965.4189834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0308 11.2908 -4.5226 12.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6822 -173.9348 -166.4764 44.8995 -2.1278 -8.8311

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