GENERAL INFO

Title: mesosulfuron-methyl_CONF249_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431184
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: -2408.14871405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5011 -4.0885 -5.6432 9.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4881 -203.6985 -214.8653 -41.8511 7.4169 17.2811

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Energies

Energy Value Units
SCF Done: -2408.14871405 Eh
Zero-point correction 0.401182 Eh
Thermal correction to Energy 0.434218 Eh
Thermal correction to Enthalpy 0.435162 Eh
Thermal correction to Gibbs Free Energy 0.333192 Eh
Sum of electronic and zero-point Energies -2407.747532 Eh
Sum of electronic and thermal Energies -2407.714496 Eh
Sum of electronic and thermal Enthalpies -2407.713552 Eh
Sum of electronic and thermal Free Energies -2407.815522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5011 -4.0885 -5.6432 9.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4881 -203.6985 -214.8653 -41.8511 7.4169 17.2811

JOB |

Energies

Energy Value Units
SCF Done: -2408.14871405 Eh

Energy Value Units
HF -2408.1487141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5011 -4.0885 -5.6432 9.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4881 -203.6985 -214.8653 -41.8511 7.4169 17.2811

JOB |

Energies

Energy Value Units
SCF Done: -2408.14871405 Eh

Energy Value Units
HF -2408.1487141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5011 -4.0885 -5.6432 9.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4881 -203.6985 -214.8653 -41.8511 7.4169 17.2811

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2408.36418600 Eh

Energy Value Units
HF -2408.364186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4304 -4.0667 -5.4961 9.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1373 -201.8820 -213.1021 -40.8179 7.4617 17.0419

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