GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431347
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 3.8173 4.0605 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6624 -174.2805 -192.5455 -8.1852 -29.4567 -4.3439

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Energies

Energy Value Units
SCF Done: -2078.63547347 Eh
Zero-point correction 0.309840 Eh
Thermal correction to Energy 0.339272 Eh
Thermal correction to Enthalpy 0.340216 Eh
Thermal correction to Gibbs Free Energy 0.246157 Eh
Sum of electronic and zero-point Energies -2078.325633 Eh
Sum of electronic and thermal Energies -2078.296202 Eh
Sum of electronic and thermal Enthalpies -2078.295258 Eh
Sum of electronic and thermal Free Energies -2078.389317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 3.8173 4.0605 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6624 -174.2805 -192.5455 -8.1852 -29.4567 -4.3439

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547347 Eh

Energy Value Units
HF -2078.6354735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 3.8173 4.0605 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6624 -174.2805 -192.5455 -8.1852 -29.4567 -4.3439

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547347 Eh

Energy Value Units
HF -2078.6354735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5534 3.8173 4.0605 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6624 -174.2805 -192.5455 -8.1852 -29.4567 -4.3439

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2078.80356510 Eh

Energy Value Units
HF -2078.8035651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8267 3.5369 4.1704 6.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8304 -173.1278 -190.9230 -7.7486 -28.5487 -4.4138

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