GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431341
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: -2078.63693674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5067 5.2991 -4.2448 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693674 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 0.246206 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 -2078.390731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 5.2991 -4.2448 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693674 Eh

Energy Value Units
HF -2078.6369367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 5.2991 -4.2448 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247

JOB |

Energies

Energy Value Units
SCF Done: -2078.63693674 Eh

Energy Value Units
HF -2078.6369367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 5.2991 -4.2448 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1437 -172.6305 -193.5753 10.6937 -32.0804 4.5247

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.80391181 Eh

Energy Value Units
HF -2078.8039118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7210 4.9719 -4.4030 7.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0252 -171.5740 -191.9734 9.9931 -31.2436 4.5481

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