GENERAL INFO

Title: bensulfuron-methyl_CONF464_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431546
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: -1764.80101576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1672 -8.6573 2.6602 12.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4375 -188.8593 -165.3632 26.6527 9.1178 9.6753

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101576 Eh
Zero-point correction 0.347234 Eh
Thermal correction to Energy 0.373614 Eh
Thermal correction to Enthalpy 0.374558 Eh
Thermal correction to Gibbs Free Energy 0.290646 Eh
Sum of electronic and zero-point Energies -1764.453782 Eh
Sum of electronic and thermal Energies -1764.427402 Eh
Sum of electronic and thermal Enthalpies -1764.426458 Eh
Sum of electronic and thermal Free Energies -1764.510370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1672 -8.6573 2.6602 12.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4375 -188.8593 -165.3632 26.6527 9.1178 9.6753

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101576 Eh

Energy Value Units
HF -1764.8010158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1672 -8.6573 2.6602 12.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4375 -188.8593 -165.3632 26.6527 9.1178 9.6753

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101576 Eh

Energy Value Units
HF -1764.8010158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1672 -8.6573 2.6602 12.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4375 -188.8593 -165.3632 26.6527 9.1178 9.6753

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94621957 Eh

Energy Value Units
HF -1764.9462196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1195 -8.6709 2.3671 12.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8108 -187.1199 -164.4191 25.5365 9.1574 9.4503

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