GENERAL INFO

Title: flupyrsulfuron-methyl-Na_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431345
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: -2078.63547487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 3.8130 4.0643 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6678 -174.2722 -192.5525 -8.1685 -29.4594 -4.3378

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Energies

Energy Value Units
SCF Done: -2078.63547487 Eh
Zero-point correction 0.309849 Eh
Thermal correction to Energy 0.339279 Eh
Thermal correction to Enthalpy 0.340223 Eh
Thermal correction to Gibbs Free Energy 0.246189 Eh
Sum of electronic and zero-point Energies -2078.325626 Eh
Sum of electronic and thermal Energies -2078.296196 Eh
Sum of electronic and thermal Enthalpies -2078.295252 Eh
Sum of electronic and thermal Free Energies -2078.389286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 3.8130 4.0643 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6678 -174.2722 -192.5525 -8.1684 -29.4594 -4.3378

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547487 Eh

Energy Value Units
HF -2078.6354749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 3.8130 4.0643 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6678 -174.2722 -192.5525 -8.1685 -29.4594 -4.3378

JOB |

Energies

Energy Value Units
SCF Done: -2078.63547487 Eh

Energy Value Units
HF -2078.6354749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5569 3.8130 4.0643 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6678 -174.2722 -192.5525 -8.1684 -29.4594 -4.3378

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2078.80356767 Eh

Energy Value Units
HF -2078.8035677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8300 3.5326 4.1740 6.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8358 -173.1194 -190.9300 -7.7324 -28.5510 -4.4080

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