GENERAL INFO

Title: mesosulfuron-methyl_CONF306_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431181
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

JOB |

Energies

Energy Value Units
SCF Done: -2408.14923020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9822 0.6442 3.9379 9.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7180 -233.1672 -215.9303 -43.2783 -1.7539 1.6034

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Energies

Energy Value Units
SCF Done: -2408.14923020 Eh
Zero-point correction 0.401931 Eh
Thermal correction to Energy 0.434471 Eh
Thermal correction to Enthalpy 0.435415 Eh
Thermal correction to Gibbs Free Energy 0.336799 Eh
Sum of electronic and zero-point Energies -2407.747299 Eh
Sum of electronic and thermal Energies -2407.714759 Eh
Sum of electronic and thermal Enthalpies -2407.713815 Eh
Sum of electronic and thermal Free Energies -2407.812431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9822 0.6442 3.9379 9.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7180 -233.1672 -215.9303 -43.2783 -1.7539 1.6034

JOB |

Energies

Energy Value Units
SCF Done: -2408.14923020 Eh

Energy Value Units
HF -2408.1492302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9822 0.6442 3.9379 9.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7180 -233.1672 -215.9303 -43.2783 -1.7539 1.6034

JOB |

Energies

Energy Value Units
SCF Done: -2408.14923020 Eh

Energy Value Units
HF -2408.1492302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9822 0.6442 3.9379 9.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7180 -233.1672 -215.9303 -43.2783 -1.7539 1.6034

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2408.36479725 Eh

Energy Value Units
HF -2408.3647973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9598 0.7033 3.7290 9.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3480 -231.3842 -214.3583 -42.0343 -2.1075 1.7985

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