GENERAL INFO

Title: mesosulfuron-methyl_CONF263_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431183
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21N5O9S2
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: -2408.14635652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0364 12.8920 0.5817 14.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7917 -161.4277 -212.0386 6.3180 26.4492 -7.6342

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Energies

Energy Value Units
SCF Done: -2408.14635652 Eh
Zero-point correction 0.400901 Eh
Thermal correction to Energy 0.434036 Eh
Thermal correction to Enthalpy 0.434980 Eh
Thermal correction to Gibbs Free Energy 0.334057 Eh
Sum of electronic and zero-point Energies -2407.745456 Eh
Sum of electronic and thermal Energies -2407.712320 Eh
Sum of electronic and thermal Enthalpies -2407.711376 Eh
Sum of electronic and thermal Free Energies -2407.812299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0364 12.8920 0.5817 14.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7917 -161.4277 -212.0386 6.3180 26.4492 -7.6342

JOB |

Energies

Energy Value Units
SCF Done: -2408.14635652 Eh

Energy Value Units
HF -2408.1463565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0364 12.8920 0.5817 14.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7917 -161.4277 -212.0386 6.3180 26.4492 -7.6342

JOB |

Energies

Energy Value Units
SCF Done: -2408.14635652 Eh

Energy Value Units
HF -2408.1463565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0364 12.8920 0.5817 14.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7917 -161.4277 -212.0386 6.3180 26.4492 -7.6342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2408.36196726 Eh

Energy Value Units
HF -2408.3619673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1239 12.3896 0.7954 14.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6675 -161.6357 -210.2446 6.5322 26.1807 -7.7538

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