GENERAL INFO

Title: trifloxysulfuron-Na_CONF128_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430792
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: -1965.25933587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6420 7.2766 -8.9313 14.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8980 -198.3911 -160.4201 35.7777 -12.6080 -4.4645

JOB |

Energies

Energy Value Units
SCF Done: -1965.25933587 Eh
Zero-point correction 0.301003 Eh
Thermal correction to Energy 0.327771 Eh
Thermal correction to Enthalpy 0.328715 Eh
Thermal correction to Gibbs Free Energy 0.242005 Eh
Sum of electronic and zero-point Energies -1964.958333 Eh
Sum of electronic and thermal Energies -1964.931565 Eh
Sum of electronic and thermal Enthalpies -1964.930621 Eh
Sum of electronic and thermal Free Energies -1965.017331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6420 7.2766 -8.9313 14.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8980 -198.3911 -160.4201 35.7777 -12.6080 -4.4645

JOB |

Energies

Energy Value Units
SCF Done: -1965.25933587 Eh

Energy Value Units
HF -1965.2593359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6420 7.2766 -8.9313 14.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8980 -198.3911 -160.4201 35.7777 -12.6080 -4.4645

JOB |

Energies

Energy Value Units
SCF Done: -1965.25933587 Eh

Energy Value Units
HF -1965.2593359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6420 7.2766 -8.9313 14.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8980 -198.3911 -160.4201 35.7777 -12.6080 -4.4645

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.41827793 Eh

Energy Value Units
HF -1965.4182779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7560 7.2259 -8.4755 14.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4942 -196.5550 -159.4870 34.8519 -12.2415 -4.4034

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