GENERAL INFO

Title: ethametsulfuron-methyl_CONF465_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431442
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.98813491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 9.3650 -5.3794 11.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8152 -157.2702 -170.3434 -10.4537 -32.9202 5.7488

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813491 Eh
Zero-point correction 0.346456 Eh
Thermal correction to Energy 0.373835 Eh
Thermal correction to Enthalpy 0.374779 Eh
Thermal correction to Gibbs Free Energy 0.286632 Eh
Sum of electronic and zero-point Energies -1760.641679 Eh
Sum of electronic and thermal Energies -1760.614300 Eh
Sum of electronic and thermal Enthalpies -1760.613356 Eh
Sum of electronic and thermal Free Energies -1760.701503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 9.3650 -5.3794 11.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8152 -157.2702 -170.3434 -10.4537 -32.9202 5.7488

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813491 Eh

Energy Value Units
HF -1760.9881349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 9.3650 -5.3794 11.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8152 -157.2702 -170.3434 -10.4537 -32.9202 5.7488

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813491 Eh

Energy Value Units
HF -1760.9881349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8791 9.3650 -5.3794 11.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8152 -157.2702 -170.3434 -10.4537 -32.9202 5.7488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.13506031 Eh

Energy Value Units
HF -1761.1350603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8826 9.2333 -5.1843 10.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9893 -156.3622 -169.2400 -9.5367 -31.9569 5.7065

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