GENERAL INFO

Title: ethametsulfuron-methyl_CONF466_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431445
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.98950091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 8.7200 5.0705 10.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2129 -157.4782 -170.5964 9.6213 -30.7473 -5.6157

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Energies

Energy Value Units
SCF Done: -1760.98950091 Eh
Zero-point correction 0.347054 Eh
Thermal correction to Energy 0.374369 Eh
Thermal correction to Enthalpy 0.375314 Eh
Thermal correction to Gibbs Free Energy 0.287225 Eh
Sum of electronic and zero-point Energies -1760.642447 Eh
Sum of electronic and thermal Energies -1760.615131 Eh
Sum of electronic and thermal Enthalpies -1760.614187 Eh
Sum of electronic and thermal Free Energies -1760.702276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 8.7200 5.0705 10.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2129 -157.4782 -170.5964 9.6213 -30.7473 -5.6157

JOB |

Energies

Energy Value Units
SCF Done: -1760.98950091 Eh

Energy Value Units
HF -1760.9895009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 8.7200 5.0705 10.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2129 -157.4782 -170.5964 9.6213 -30.7473 -5.6157

JOB |

Energies

Energy Value Units
SCF Done: -1760.98950091 Eh

Energy Value Units
HF -1760.9895009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5948 8.7200 5.0705 10.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2129 -157.4782 -170.5964 9.6213 -30.7473 -5.6157

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.13737642 Eh

Energy Value Units
HF -1761.1373764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6078 8.5732 4.8957 10.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4565 -156.6412 -169.5296 8.7527 -29.8111 -5.5745

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