GENERAL INFO

Title: azimsulfuron_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431561
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: -1827.25614362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4547 -5.2636 0.0107 10.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9933 -170.7270 -184.7396 8.3792 -9.1141 2.7533

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614363 Eh
Zero-point correction 0.329911 Eh
Thermal correction to Energy 0.356842 Eh
Thermal correction to Enthalpy 0.357786 Eh
Thermal correction to Gibbs Free Energy 0.272069 Eh
Sum of electronic and zero-point Energies -1826.926232 Eh
Sum of electronic and thermal Energies -1826.899302 Eh
Sum of electronic and thermal Enthalpies -1826.898358 Eh
Sum of electronic and thermal Free Energies -1826.984074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4547 -5.2636 0.0107 10.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9933 -170.7270 -184.7396 8.3792 -9.1141 2.7533

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614362 Eh

Energy Value Units
HF -1827.2561436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4547 -5.2636 0.0107 10.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9933 -170.7270 -184.7396 8.3792 -9.1141 2.7533

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614362 Eh

Energy Value Units
HF -1827.2561436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4547 -5.2636 0.0107 10.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9933 -170.7270 -184.7396 8.3792 -9.1141 2.7533

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.41032306 Eh

Energy Value Units
HF -1827.4103231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5010 -4.9845 -0.0680 10.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4085 -169.7733 -183.4397 8.2986 -8.5577 2.6623

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