GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431348
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

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Energies

Energy Value Units
SCF Done: -2078.63547499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 3.8123 -4.0653 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6704 -174.2729 -192.5525 -8.1651 29.4610 4.3346

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Energies

Energy Value Units
SCF Done: -2078.63547499 Eh
Zero-point correction 0.309850 Eh
Thermal correction to Energy 0.339279 Eh
Thermal correction to Enthalpy 0.340224 Eh
Thermal correction to Gibbs Free Energy 0.246201 Eh
Sum of electronic and zero-point Energies -2078.325625 Eh
Sum of electronic and thermal Energies -2078.296196 Eh
Sum of electronic and thermal Enthalpies -2078.295251 Eh
Sum of electronic and thermal Free Energies -2078.389274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 3.8123 -4.0653 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6704 -174.2729 -192.5525 -8.1651 29.4610 4.3346

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547499 Eh

Energy Value Units
HF -2078.635475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 3.8123 -4.0653 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6704 -174.2729 -192.5525 -8.1651 29.4610 4.3346

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547499 Eh

Energy Value Units
HF -2078.635475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5572 3.8123 -4.0653 6.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6704 -174.2729 -192.5525 -8.1651 29.4610 4.3346

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2078.80356815 Eh

Energy Value Units
HF -2078.8035682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8303 3.5320 -4.1750 6.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8383 -173.1202 -190.9300 -7.7290 28.5524 4.4049

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