GENERAL INFO

Title: triasulfuron_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430822
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.84417748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4277 6.6893 -8.1652 10.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4907 -167.4797 -166.0707 25.6535 -2.9924 -14.5233

JOB |

Energies

Energy Value Units
SCF Done: -2051.84417748 Eh
Zero-point correction 0.311216 Eh
Thermal correction to Energy 0.336126 Eh
Thermal correction to Enthalpy 0.337070 Eh
Thermal correction to Gibbs Free Energy 0.254129 Eh
Sum of electronic and zero-point Energies -2051.532961 Eh
Sum of electronic and thermal Energies -2051.508052 Eh
Sum of electronic and thermal Enthalpies -2051.507108 Eh
Sum of electronic and thermal Free Energies -2051.590049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4277 6.6893 -8.1652 10.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4907 -167.4797 -166.0707 25.6535 -2.9924 -14.5233

JOB |

Energies

Energy Value Units
SCF Done: -2051.84417748 Eh

Energy Value Units
HF -2051.8441775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4277 6.6893 -8.1652 10.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4907 -167.4797 -166.0707 25.6535 -2.9924 -14.5233

JOB |

Energies

Energy Value Units
SCF Done: -2051.84417748 Eh

Energy Value Units
HF -2051.8441775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4277 6.6893 -8.1652 10.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4907 -167.4797 -166.0707 25.6535 -2.9924 -14.5233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98316368 Eh

Energy Value Units
HF -2051.9831637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6523 6.5588 -7.8258 10.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9938 -166.4457 -164.8941 24.9434 -2.9804 -14.1255

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