GENERAL INFO

Title: bensulfuron-methyl_CONF463_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431547
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: -1764.80101552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1647 -8.6589 2.6606 12.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4237 -188.8687 -165.3631 -26.6506 -9.1175 9.6721

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101552 Eh
Zero-point correction 0.347230 Eh
Thermal correction to Energy 0.373611 Eh
Thermal correction to Enthalpy 0.374555 Eh
Thermal correction to Gibbs Free Energy 0.290635 Eh
Sum of electronic and zero-point Energies -1764.453785 Eh
Sum of electronic and thermal Energies -1764.427404 Eh
Sum of electronic and thermal Enthalpies -1764.426460 Eh
Sum of electronic and thermal Free Energies -1764.510380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1647 -8.6589 2.6606 12.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4237 -188.8687 -165.3631 -26.6506 -9.1175 9.6721

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101552 Eh

Energy Value Units
HF -1764.8010155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1647 -8.6589 2.6606 12.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4237 -188.8687 -165.3631 -26.6506 -9.1175 9.6721

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101552 Eh

Energy Value Units
HF -1764.8010155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1647 -8.6589 2.6606 12.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4237 -188.8687 -165.3631 -26.6506 -9.1175 9.6721

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94621940 Eh

Energy Value Units
HF -1764.9462194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1172 -8.6725 2.3674 12.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7975 -187.1290 -164.4189 -25.5345 -9.1571 9.4470

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