GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431339
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: -2078.63693682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 5.2980 4.2463 7.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1443 -172.6236 -193.5781 -10.6812 -32.0818 -4.5197

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693682 Eh
Zero-point correction 0.309414 Eh
Thermal correction to Energy 0.338811 Eh
Thermal correction to Enthalpy 0.339755 Eh
Thermal correction to Gibbs Free Energy 0.246209 Eh
Sum of electronic and zero-point Energies -2078.327523 Eh
Sum of electronic and thermal Energies -2078.298126 Eh
Sum of electronic and thermal Enthalpies -2078.297182 Eh
Sum of electronic and thermal Free Energies -2078.390728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 5.2980 4.2463 7.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1443 -172.6236 -193.5781 -10.6812 -32.0818 -4.5197

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693682 Eh

Energy Value Units
HF -2078.6369368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 5.2980 4.2463 7.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1443 -172.6236 -193.5781 -10.6812 -32.0818 -4.5197

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693682 Eh

Energy Value Units
HF -2078.6369368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5056 5.2980 4.2463 7.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1443 -172.6236 -193.5781 -10.6812 -32.0818 -4.5197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.80391129 Eh

Energy Value Units
HF -2078.8039113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7200 4.9707 4.4044 7.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0256 -171.5671 -191.9760 -9.9814 -31.2450 -4.5432

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