GENERAL INFO

Title: mesosulfuron-methyl_CONF247_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431185
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: -2408.14871403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4998 4.0920 -5.6417 9.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4773 -203.6912 -214.8712 -41.8580 -7.4246 -17.2804

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Energies

Energy Value Units
SCF Done: -2408.14871403 Eh
Zero-point correction 0.401179 Eh
Thermal correction to Energy 0.434217 Eh
Thermal correction to Enthalpy 0.435161 Eh
Thermal correction to Gibbs Free Energy 0.333165 Eh
Sum of electronic and zero-point Energies -2407.747535 Eh
Sum of electronic and thermal Energies -2407.714497 Eh
Sum of electronic and thermal Enthalpies -2407.713553 Eh
Sum of electronic and thermal Free Energies -2407.815549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4998 4.0920 -5.6417 9.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4773 -203.6912 -214.8712 -41.8580 -7.4246 -17.2804

JOB |

Energies

Energy Value Units
SCF Done: -2408.14871403 Eh

Energy Value Units
HF -2408.148714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4998 4.0920 -5.6417 9.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4773 -203.6912 -214.8712 -41.8580 -7.4246 -17.2804

JOB |

Energies

Energy Value Units
SCF Done: -2408.14871403 Eh

Energy Value Units
HF -2408.148714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4998 4.0920 -5.6417 9.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4773 -203.6912 -214.8712 -41.8580 -7.4246 -17.2804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2408.36418770 Eh

Energy Value Units
HF -2408.3641877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4292 4.0701 -5.4945 9.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1261 -201.8746 -213.1082 -40.8245 -7.4692 -17.0411

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