GENERAL INFO

Title: metsulfuron-methyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431136
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15N5O6S
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: -1666.26619478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 -0.8524 -5.8009 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0199 -169.9951 -156.8614 -4.5004 -14.5605 5.7837

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Energies

Energy Value Units
SCF Done: -1666.26619478 Eh
Zero-point correction 0.301707 Eh
Thermal correction to Energy 0.326188 Eh
Thermal correction to Enthalpy 0.327132 Eh
Thermal correction to Gibbs Free Energy 0.246367 Eh
Sum of electronic and zero-point Energies -1665.964487 Eh
Sum of electronic and thermal Energies -1665.940007 Eh
Sum of electronic and thermal Enthalpies -1665.939062 Eh
Sum of electronic and thermal Free Energies -1666.019828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 -0.8524 -5.8009 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0199 -169.9951 -156.8613 -4.5004 -14.5606 5.7837

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Energies

Energy Value Units
SCF Done: -1666.26619478 Eh

Energy Value Units
HF -1666.2661948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 -0.8524 -5.8009 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0199 -169.9952 -156.8614 -4.5004 -14.5605 5.7837

JOB |

Energies

Energy Value Units
SCF Done: -1666.26619478 Eh

Energy Value Units
HF -1666.2661948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8667 -0.8524 -5.8009 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0199 -169.9952 -156.8614 -4.5004 -14.5605 5.7837

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1666.40784215 Eh

Energy Value Units
HF -1666.4078421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0322 -0.8256 -5.5540 6.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1743 -168.9435 -155.9357 -4.7834 -14.1551 5.8752

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