GENERAL INFO

Title: bensulfuron-methyl_CONF472_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431545
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1764.80094415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 5.5362 4.6796 8.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3368 -173.2030 -171.5646 32.6149 14.8306 -12.9810

JOB |

Energies

Energy Value Units
SCF Done: -1764.80094415 Eh
Zero-point correction 0.347273 Eh
Thermal correction to Energy 0.373572 Eh
Thermal correction to Enthalpy 0.374516 Eh
Thermal correction to Gibbs Free Energy 0.291011 Eh
Sum of electronic and zero-point Energies -1764.453671 Eh
Sum of electronic and thermal Energies -1764.427373 Eh
Sum of electronic and thermal Enthalpies -1764.426428 Eh
Sum of electronic and thermal Free Energies -1764.509933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 5.5362 4.6796 8.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3368 -173.2030 -171.5646 32.6149 14.8306 -12.9810

JOB |

Energies

Energy Value Units
SCF Done: -1764.80094415 Eh

Energy Value Units
HF -1764.8009442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 5.5362 4.6796 8.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3368 -173.2030 -171.5646 32.6149 14.8306 -12.9810

JOB |

Energies

Energy Value Units
SCF Done: -1764.80094415 Eh

Energy Value Units
HF -1764.8009442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 5.5362 4.6796 8.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3368 -173.2030 -171.5646 32.6149 14.8306 -12.9810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94601267 Eh

Energy Value Units
HF -1764.9460127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1372 5.5224 4.3989 8.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0183 -172.0392 -170.3855 31.3767 14.6215 -12.8166

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