GENERAL INFO

Title: triflusulfuron-methyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430781
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: -2137.45300213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7215 2.9932 5.1143 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2513 -166.9901 -196.4605 -1.7421 34.9428 -5.1484

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Energies

Energy Value Units
SCF Done: -2137.45300213 Eh
Zero-point correction 0.379527 Eh
Thermal correction to Energy 0.411725 Eh
Thermal correction to Enthalpy 0.412669 Eh
Thermal correction to Gibbs Free Energy 0.313229 Eh
Sum of electronic and zero-point Energies -2137.073475 Eh
Sum of electronic and thermal Energies -2137.041277 Eh
Sum of electronic and thermal Enthalpies -2137.040333 Eh
Sum of electronic and thermal Free Energies -2137.139773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7215 2.9932 5.1143 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2513 -166.9901 -196.4605 -1.7421 34.9428 -5.1484

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Energies

Energy Value Units
SCF Done: -2137.45300213 Eh

Energy Value Units
HF -2137.4530021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7215 2.9932 5.1143 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2513 -166.9901 -196.4605 -1.7421 34.9428 -5.1484

JOB |

Energies

Energy Value Units
SCF Done: -2137.45300213 Eh

Energy Value Units
HF -2137.4530021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7215 2.9932 5.1143 6.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2513 -166.9901 -196.4605 -1.7421 34.9428 -5.1484

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2137.62465731 Eh

Energy Value Units
HF -2137.6246573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 3.1272 4.9311 6.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2783 -166.6551 -195.2530 -1.3673 33.9941 -5.0818

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