GENERAL INFO

Title: triflusulfuron-methyl_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430779
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: -2137.45354867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6420 -4.3212 7.3551 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7061 -193.5130 -197.0757 25.2579 17.9630 -1.4418

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Energies

Energy Value Units
SCF Done: -2137.45354867 Eh
Zero-point correction 0.379412 Eh
Thermal correction to Energy 0.411740 Eh
Thermal correction to Enthalpy 0.412684 Eh
Thermal correction to Gibbs Free Energy 0.313299 Eh
Sum of electronic and zero-point Energies -2137.074136 Eh
Sum of electronic and thermal Energies -2137.041809 Eh
Sum of electronic and thermal Enthalpies -2137.040864 Eh
Sum of electronic and thermal Free Energies -2137.140250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6420 -4.3212 7.3551 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7061 -193.5130 -197.0757 25.2579 17.9630 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -2137.45354867 Eh

Energy Value Units
HF -2137.4535487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6420 -4.3212 7.3551 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7060 -193.5130 -197.0757 25.2579 17.9630 -1.4418

JOB |

Energies

Energy Value Units
SCF Done: -2137.45354867 Eh

Energy Value Units
HF -2137.4535487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6420 -4.3212 7.3551 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7060 -193.5130 -197.0757 25.2579 17.9630 -1.4418

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2137.62509817 Eh

Energy Value Units
HF -2137.6250982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 -4.0470 7.1361 8.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9912 -192.2428 -195.8670 25.0843 17.4823 -1.4236

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