GENERAL INFO

Title: bensulfuron-methyl_CONF464_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431552
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: -1764.79790556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3156 -7.8169 2.4629 11.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5353 -186.5542 -165.7700 25.0267 7.7537 9.7617

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Energies

Energy Value Units
SCF Done: -1764.79790556 Eh
Zero-point correction 0.347661 Eh
Thermal correction to Energy 0.374082 Eh
Thermal correction to Enthalpy 0.375026 Eh
Thermal correction to Gibbs Free Energy 0.290390 Eh
Sum of electronic and zero-point Energies -1764.450245 Eh
Sum of electronic and thermal Energies -1764.423824 Eh
Sum of electronic and thermal Enthalpies -1764.422880 Eh
Sum of electronic and thermal Free Energies -1764.507515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3156 -7.8169 2.4629 11.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5353 -186.5542 -165.7700 25.0267 7.7537 9.7617

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790556 Eh

Energy Value Units
HF -1764.7979056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3156 -7.8169 2.4629 11.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5353 -186.5542 -165.7700 25.0267 7.7537 9.7617

JOB |

Energies

Energy Value Units
SCF Done: -1764.79790556 Eh

Energy Value Units
HF -1764.7979056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3156 -7.8169 2.4629 11.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5353 -186.5542 -165.7700 25.0267 7.7537 9.7617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94417591 Eh

Energy Value Units
HF -1764.9441759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2807 -7.8256 2.1942 11.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9308 -184.8747 -164.8358 23.9387 7.7675 9.5150

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