GENERAL INFO

Title: trifloxysulfuron-Na_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430791
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: -1965.25985130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 11.5812 -4.8665 13.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6921 -175.0450 -167.6163 -46.1144 2.1542 -9.0463

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985130 Eh
Zero-point correction 0.300570 Eh
Thermal correction to Energy 0.327478 Eh
Thermal correction to Enthalpy 0.328422 Eh
Thermal correction to Gibbs Free Energy 0.241906 Eh
Sum of electronic and zero-point Energies -1964.959281 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 -1965.017945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 11.5812 -4.8665 13.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6921 -175.0450 -167.6163 -46.1144 2.1542 -9.0463

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985130 Eh

Energy Value Units
HF -1965.2598513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 11.5812 -4.8665 13.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6921 -175.0450 -167.6163 -46.1144 2.1542 -9.0463

JOB |

Energies

Energy Value Units
SCF Done: -1965.25985130 Eh

Energy Value Units
HF -1965.2598513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 11.5812 -4.8665 13.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6921 -175.0450 -167.6163 -46.1144 2.1542 -9.0463

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.41898495 Eh

Energy Value Units
HF -1965.418985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0307 11.2914 -4.5227 12.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6826 -173.9341 -166.4748 -44.8999 2.1274 -8.8335

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