GENERAL INFO

Title: imazosulfuron_CONF184_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227482
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: -2104.76452818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -5.4244 1.0569 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3458 -160.4429 -184.7351 8.9261 -3.9176 0.9763

JOB |

Energies

Energy Value Units
SCF Done: -2104.76452818 Eh
Zero-point correction 0.283085 Eh
Thermal correction to Energy 0.307232 Eh
Thermal correction to Enthalpy 0.308176 Eh
Thermal correction to Gibbs Free Energy 0.226882 Eh
Sum of electronic and zero-point Energies -2104.481443 Eh
Sum of electronic and thermal Energies -2104.457296 Eh
Sum of electronic and thermal Enthalpies -2104.456352 Eh
Sum of electronic and thermal Free Energies -2104.537647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -5.4244 1.0569 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3458 -160.4429 -184.7351 8.9261 -3.9176 0.9763

JOB |

Energies

Energy Value Units
SCF Done: -2104.76452818 Eh

Energy Value Units
HF -2104.7645282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -5.4244 1.0569 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3458 -160.4429 -184.7351 8.9261 -3.9176 0.9763

JOB |

Energies

Energy Value Units
SCF Done: -2104.76452818 Eh

Energy Value Units
HF -2104.7645282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -5.4244 1.0569 5.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3458 -160.4429 -184.7351 8.9261 -3.9176 0.9763

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.91332494 Eh

Energy Value Units
HF -2104.9133249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6839 -5.1914 1.0339 5.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9040 -159.4907 -183.4070 8.9941 -3.5108 0.9527

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