GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14F3N5O7S
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: -2078.63705083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5122 4.7304 -4.9736 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3538 -171.9651 -194.0771 -7.5326 32.2393 2.8401

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705083 Eh
Zero-point correction 0.309533 Eh
Thermal correction to Energy 0.338841 Eh
Thermal correction to Enthalpy 0.339785 Eh
Thermal correction to Gibbs Free Energy 0.247178 Eh
Sum of electronic and zero-point Energies -2078.327518 Eh
Sum of electronic and thermal Energies -2078.298210 Eh
Sum of electronic and thermal Enthalpies -2078.297266 Eh
Sum of electronic and thermal Free Energies -2078.389873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5122 4.7304 -4.9736 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3538 -171.9651 -194.0771 -7.5326 32.2393 2.8401

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705083 Eh

Energy Value Units
HF -2078.6370508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5122 4.7304 -4.9736 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3538 -171.9651 -194.0771 -7.5326 32.2393 2.8401

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705083 Eh

Energy Value Units
HF -2078.6370508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5122 4.7304 -4.9736 7.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3538 -171.9651 -194.0771 -7.5326 32.2393 2.8401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.80393177 Eh

Energy Value Units
HF -2078.8039318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7224 4.3986 -5.0844 7.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2684 -170.8685 -192.4821 -6.9524 31.3632 2.9287

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