GENERAL INFO

Title: bensulfuron-methyl_CONF533_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431549
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: -1764.79842513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7139 8.8012 2.4851 11.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3756 -182.4308 -172.6152 -33.5246 -0.9798 -0.6425

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Energies

Energy Value Units
SCF Done: -1764.79842513 Eh
Zero-point correction 0.347960 Eh
Thermal correction to Energy 0.374144 Eh
Thermal correction to Enthalpy 0.375088 Eh
Thermal correction to Gibbs Free Energy 0.291936 Eh
Sum of electronic and zero-point Energies -1764.450465 Eh
Sum of electronic and thermal Energies -1764.424281 Eh
Sum of electronic and thermal Enthalpies -1764.423337 Eh
Sum of electronic and thermal Free Energies -1764.506489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7139 8.8012 2.4851 11.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3756 -182.4308 -172.6152 -33.5246 -0.9798 -0.6425

JOB |

Energies

Energy Value Units
SCF Done: -1764.79842513 Eh

Energy Value Units
HF -1764.7984251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7139 8.8012 2.4851 11.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3756 -182.4308 -172.6152 -33.5246 -0.9798 -0.6425

JOB |

Energies

Energy Value Units
SCF Done: -1764.79842513 Eh

Energy Value Units
HF -1764.7984251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7139 8.8012 2.4851 11.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3756 -182.4308 -172.6152 -33.5246 -0.9798 -0.6425

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94490518 Eh

Energy Value Units
HF -1764.9449052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6911 8.7780 2.2189 11.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2990 -181.1332 -171.6021 -32.2872 -0.8938 -0.5286

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