GENERAL INFO

Title: flucetosulfuron_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431377
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.31709663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8632 4.7519 -1.1353 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6506 -213.9288 -201.1717 18.9911 -6.4384 -1.8028

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Energies

Energy Value Units
SCF Done: -2073.31709663 Eh
Zero-point correction 0.416502 Eh
Thermal correction to Energy 0.448080 Eh
Thermal correction to Enthalpy 0.449024 Eh
Thermal correction to Gibbs Free Energy 0.353701 Eh
Sum of electronic and zero-point Energies -2072.900595 Eh
Sum of electronic and thermal Energies -2072.869017 Eh
Sum of electronic and thermal Enthalpies -2072.868072 Eh
Sum of electronic and thermal Free Energies -2072.963396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8632 4.7519 -1.1353 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6506 -213.9288 -201.1717 18.9911 -6.4384 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -2073.31709663 Eh

Energy Value Units
HF -2073.3170966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8632 4.7519 -1.1353 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6506 -213.9288 -201.1717 18.9911 -6.4384 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -2073.31709663 Eh

Energy Value Units
HF -2073.3170966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8632 4.7519 -1.1353 5.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6506 -213.9288 -201.1717 18.9911 -6.4384 -1.8028

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.48371289 Eh

Energy Value Units
HF -2073.4837129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0749 4.7263 -0.8920 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0749 -212.1471 -199.6067 18.3595 -6.3425 -1.9891

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