GENERAL INFO

Title: metsulfuron-methyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431138
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: -1666.26625470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 3.9167 -6.5136 7.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4158 -150.5936 -158.3669 -12.1198 17.9071 4.6821

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Energies

Energy Value Units
SCF Done: -1666.26625470 Eh
Zero-point correction 0.301363 Eh
Thermal correction to Energy 0.326089 Eh
Thermal correction to Enthalpy 0.327033 Eh
Thermal correction to Gibbs Free Energy 0.244718 Eh
Sum of electronic and zero-point Energies -1665.964892 Eh
Sum of electronic and thermal Energies -1665.940165 Eh
Sum of electronic and thermal Enthalpies -1665.939221 Eh
Sum of electronic and thermal Free Energies -1666.021537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 3.9167 -6.5136 7.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4158 -150.5936 -158.3669 -12.1198 17.9071 4.6821

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625470 Eh

Energy Value Units
HF -1666.2662547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 3.9167 -6.5136 7.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4158 -150.5936 -158.3669 -12.1198 17.9071 4.6821

JOB |

Energies

Energy Value Units
SCF Done: -1666.26625470 Eh

Energy Value Units
HF -1666.2662547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 3.9167 -6.5136 7.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4158 -150.5936 -158.3669 -12.1198 17.9071 4.6821

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1666.40787033 Eh

Energy Value Units
HF -1666.4078703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9614 3.9554 -6.2739 7.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2960 -149.5885 -157.4086 -11.9415 17.5267 4.6188

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