GENERAL INFO

Title: azimsulfuron_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431562
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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: -1827.25614279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4571 -5.2658 0.0217 10.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0231 -170.7044 -184.7617 -8.3518 9.1093 2.7322

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614279 Eh
Zero-point correction 0.329905 Eh
Thermal correction to Energy 0.356838 Eh
Thermal correction to Enthalpy 0.357782 Eh
Thermal correction to Gibbs Free Energy 0.272067 Eh
Sum of electronic and zero-point Energies -1826.926237 Eh
Sum of electronic and thermal Energies -1826.899305 Eh
Sum of electronic and thermal Enthalpies -1826.898360 Eh
Sum of electronic and thermal Free Energies -1826.984076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4571 -5.2658 0.0217 10.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0231 -170.7044 -184.7617 -8.3518 9.1093 2.7322

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614279 Eh

Energy Value Units
HF -1827.2561428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4571 -5.2658 0.0217 10.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0231 -170.7044 -184.7617 -8.3518 9.1093 2.7322

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614279 Eh

Energy Value Units
HF -1827.2561428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4571 -5.2658 0.0217 10.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0231 -170.7044 -184.7617 -8.3518 9.1093 2.7322

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.41032017 Eh

Energy Value Units
HF -1827.4103202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5034 -4.9868 -0.0574 10.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4371 -169.7511 -183.4619 -8.2725 8.5536 2.6415

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