GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431343
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: -2078.63607340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 9.9404 -1.4271 10.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8234 -182.4110 -187.7311 -37.4886 -4.4528 -5.1853

JOB |

Energies

Energy Value Units
SCF Done: -2078.63607340 Eh
Zero-point correction 0.309523 Eh
Thermal correction to Energy 0.338851 Eh
Thermal correction to Enthalpy 0.339795 Eh
Thermal correction to Gibbs Free Energy 0.246879 Eh
Sum of electronic and zero-point Energies -2078.326550 Eh
Sum of electronic and thermal Energies -2078.297223 Eh
Sum of electronic and thermal Enthalpies -2078.296278 Eh
Sum of electronic and thermal Free Energies -2078.389194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 9.9404 -1.4271 10.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8234 -182.4110 -187.7311 -37.4886 -4.4528 -5.1853

JOB |

Energies

Energy Value Units
SCF Done: -2078.63607340 Eh

Energy Value Units
HF -2078.6360734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 9.9404 -1.4271 10.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8234 -182.4110 -187.7311 -37.4886 -4.4528 -5.1853

JOB |

Energies

Energy Value Units
SCF Done: -2078.63607340 Eh

Energy Value Units
HF -2078.6360734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 9.9404 -1.4271 10.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8234 -182.4110 -187.7311 -37.4886 -4.4528 -5.1853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2078.80326422 Eh

Energy Value Units
HF -2078.8032642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0126 9.7020 -1.2988 9.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7053 -181.0705 -186.2394 -36.7532 -3.4829 -5.2596

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