GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431340
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: -2078.63705063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 4.7303 4.9753 7.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705063 Eh
Zero-point correction 0.309531 Eh
Thermal correction to Energy 0.338840 Eh
Thermal correction to Enthalpy 0.339784 Eh
Thermal correction to Gibbs Free Energy 0.247173 Eh
Sum of electronic and zero-point Energies -2078.327519 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 -2078.389877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 4.7303 4.9753 7.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705063 Eh

Energy Value Units
HF -2078.6370506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 4.7303 4.9753 7.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339

JOB |

Energies

Energy Value Units
SCF Done: -2078.63705063 Eh

Energy Value Units
HF -2078.6370506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 4.7303 4.9753 7.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3715 -171.9652 -194.0727 7.5113 32.2303 -2.8339

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.80393068 Eh

Energy Value Units
HF -2078.8039307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7224 4.3983 5.0859 7.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2858 -170.8682 -192.4780 6.9318 31.3540 -2.9227

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