GENERAL INFO

Title: triflusulfuron-methyl_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430778
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19F3N6O6S
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: -2137.45302980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5795 -5.8709 6.1092 13.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6425 -206.9140 -197.3157 -14.7805 -27.0648 -6.0726

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Energies

Energy Value Units
SCF Done: -2137.45302980 Eh
Zero-point correction 0.379571 Eh
Thermal correction to Energy 0.411803 Eh
Thermal correction to Enthalpy 0.412747 Eh
Thermal correction to Gibbs Free Energy 0.313274 Eh
Sum of electronic and zero-point Energies -2137.073459 Eh
Sum of electronic and thermal Energies -2137.041227 Eh
Sum of electronic and thermal Enthalpies -2137.040283 Eh
Sum of electronic and thermal Free Energies -2137.139756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5795 -5.8709 6.1092 13.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6425 -206.9140 -197.3157 -14.7805 -27.0648 -6.0726

JOB |

Energies

Energy Value Units
SCF Done: -2137.45302980 Eh

Energy Value Units
HF -2137.4530298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5795 -5.8709 6.1092 13.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6425 -206.9140 -197.3157 -14.7805 -27.0648 -6.0726

JOB |

Energies

Energy Value Units
SCF Done: -2137.45302980 Eh

Energy Value Units
HF -2137.4530298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5795 -5.8709 6.1092 13.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6425 -206.9140 -197.3157 -14.7805 -27.0648 -6.0726

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2137.62455086 Eh

Energy Value Units
HF -2137.6245509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4891 -5.8006 5.8904 13.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4235 -205.7771 -196.0141 -14.5628 -25.9454 -6.1094

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