GENERAL INFO

Title: bensulfuron-methyl_CONF518_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431550
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N4O7S
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: -1764.79821829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5752 9.3723 2.2814 12.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0081 -184.3329 -169.3295 -33.7628 -0.2320 0.0772

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Energies

Energy Value Units
SCF Done: -1764.79821829 Eh
Zero-point correction 0.347972 Eh
Thermal correction to Energy 0.374206 Eh
Thermal correction to Enthalpy 0.375150 Eh
Thermal correction to Gibbs Free Energy 0.291244 Eh
Sum of electronic and zero-point Energies -1764.450246 Eh
Sum of electronic and thermal Energies -1764.424012 Eh
Sum of electronic and thermal Enthalpies -1764.423068 Eh
Sum of electronic and thermal Free Energies -1764.506974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5752 9.3723 2.2814 12.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0081 -184.3329 -169.3295 -33.7628 -0.2320 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1764.79821829 Eh

Energy Value Units
HF -1764.7982183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5752 9.3723 2.2814 12.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0081 -184.3329 -169.3295 -33.7628 -0.2320 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1764.79821829 Eh

Energy Value Units
HF -1764.7982183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5752 9.3723 2.2814 12.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0081 -184.3329 -169.3295 -33.7628 -0.2320 0.0772

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94460960 Eh

Energy Value Units
HF -1764.9446096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5359 9.3285 2.0341 12.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9740 -182.9875 -168.3281 -32.4954 -0.1954 0.1790

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