GENERAL INFO

Title: imazosulfuron_CONF192_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431211
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7885 -5.2309 0.6945 5.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8745 -159.5118 -183.0419 9.1778 -0.0595 -0.1391

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462931 Eh
Zero-point correction 0.283102 Eh
Thermal correction to Energy 0.307389 Eh
Thermal correction to Enthalpy 0.308333 Eh
Thermal correction to Gibbs Free Energy 0.226865 Eh
Sum of electronic and zero-point Energies -2104.481527 Eh
Sum of electronic and thermal Energies -2104.457240 Eh
Sum of electronic and thermal Enthalpies -2104.456296 Eh
Sum of electronic and thermal Free Energies -2104.537765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7885 -5.2309 0.6945 5.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8745 -159.5118 -183.0419 9.1778 -0.0595 -0.1391

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462931 Eh

Energy Value Units
HF -2104.7646293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7885 -5.2309 0.6945 5.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8745 -159.5118 -183.0419 9.1778 -0.0595 -0.1391

JOB |

Energies

Energy Value Units
SCF Done: -2104.76462931 Eh

Energy Value Units
HF -2104.7646293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7885 -5.2309 0.6945 5.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8745 -159.5118 -183.0419 9.1778 -0.0595 -0.1391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.91431800 Eh

Energy Value Units
HF -2104.914318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9768 -5.0136 0.6662 5.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3731 -158.5875 -181.7948 9.2898 0.1856 -0.1459

Report data Creative Commons License
This HTML file Creative Commons License