GENERAL INFO

Title: imazosulfuron_CONF185_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227480
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: -2104.76450354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -5.6432 1.1883 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0750 -159.8384 -184.9375 9.6240 -4.3231 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450354 Eh
Zero-point correction 0.283084 Eh
Thermal correction to Energy 0.307232 Eh
Thermal correction to Enthalpy 0.308177 Eh
Thermal correction to Gibbs Free Energy 0.227409 Eh
Sum of electronic and zero-point Energies -2104.481419 Eh
Sum of electronic and thermal Energies -2104.457271 Eh
Sum of electronic and thermal Enthalpies -2104.456327 Eh
Sum of electronic and thermal Free Energies -2104.537095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -5.6432 1.1883 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0750 -159.8384 -184.9375 9.6240 -4.3231 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450354 Eh

Energy Value Units
HF -2104.7645035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -5.6432 1.1883 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0750 -159.8384 -184.9375 9.6240 -4.3231 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450354 Eh

Energy Value Units
HF -2104.7645035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -5.6432 1.1883 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0750 -159.8384 -184.9375 9.6240 -4.3231 0.4529

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.91330765 Eh

Energy Value Units
HF -2104.9133076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8357 -5.4072 1.1603 5.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5972 -158.9047 -183.6055 9.6770 -3.9031 0.4297

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