GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431344
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: -2078.63547542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5576 3.8147 4.0607 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6509 -174.2536 -192.5651 8.1823 29.4737 -4.3583

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Energies

Energy Value Units
SCF Done: -2078.63547542 Eh
Zero-point correction 0.309846 Eh
Thermal correction to Energy 0.339276 Eh
Thermal correction to Enthalpy 0.340220 Eh
Thermal correction to Gibbs Free Energy 0.246178 Eh
Sum of electronic and zero-point Energies -2078.325630 Eh
Sum of electronic and thermal Energies -2078.296200 Eh
Sum of electronic and thermal Enthalpies -2078.295256 Eh
Sum of electronic and thermal Free Energies -2078.389298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5576 3.8147 4.0607 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6509 -174.2536 -192.5651 8.1823 29.4737 -4.3583

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547542 Eh

Energy Value Units
HF -2078.6354754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5576 3.8147 4.0607 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6509 -174.2536 -192.5651 8.1822 29.4737 -4.3583

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547542 Eh

Energy Value Units
HF -2078.6354754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5576 3.8147 4.0607 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6509 -174.2536 -192.5651 8.1822 29.4737 -4.3583

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2078.80356757 Eh

Energy Value Units
HF -2078.8035676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 3.5344 4.1705 6.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8187 -173.1013 -190.9423 7.7471 28.5662 -4.4276

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