GENERAL INFO

Title: imazosulfuron_CONF193_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClN6O5S
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: -2104.76451706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 -5.5329 1.1228 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -2104.76451706 Eh
Zero-point correction 0.283100 Eh
Thermal correction to Energy 0.307247 Eh
Thermal correction to Enthalpy 0.308192 Eh
Thermal correction to Gibbs Free Energy 0.227214 Eh
Sum of electronic and zero-point Energies -2104.481417 Eh
Sum of electronic and thermal Energies -2104.457270 Eh
Sum of electronic and thermal Enthalpies -2104.456326 Eh
Sum of electronic and thermal Free Energies -2104.537303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 -5.5329 1.1228 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -2104.76451706 Eh

Energy Value Units
HF -2104.7645171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 -5.5329 1.1228 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -2104.76451706 Eh

Energy Value Units
HF -2104.7645171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 -5.5329 1.1228 5.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1361 -160.1484 -184.8444 9.2525 -4.1437 0.7278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.91332334 Eh

Energy Value Units
HF -2104.9133233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 -5.2983 1.0980 5.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6788 -159.2043 -183.5153 9.3132 -3.7301 0.7040

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