GENERAL INFO

Title: imazosulfuron_CONF186_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431208
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: -2104.76450608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 -5.6359 1.1789 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0167 -159.8615 -184.9252 9.5994 -4.3028 0.4856

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450608 Eh
Zero-point correction 0.283084 Eh
Thermal correction to Energy 0.307234 Eh
Thermal correction to Enthalpy 0.308178 Eh
Thermal correction to Gibbs Free Energy 0.227376 Eh
Sum of electronic and zero-point Energies -2104.481422 Eh
Sum of electronic and thermal Energies -2104.457272 Eh
Sum of electronic and thermal Enthalpies -2104.456328 Eh
Sum of electronic and thermal Free Energies -2104.537130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 -5.6359 1.1789 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0167 -159.8615 -184.9252 9.5994 -4.3028 0.4856

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450608 Eh

Energy Value Units
HF -2104.7645061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 -5.6359 1.1789 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0167 -159.8615 -184.9252 9.5994 -4.3028 0.4856

JOB |

Energies

Energy Value Units
SCF Done: -2104.76450608 Eh

Energy Value Units
HF -2104.7645061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 -5.6359 1.1789 5.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0167 -159.8615 -184.9252 9.5994 -4.3028 0.4856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2104.91330911 Eh

Energy Value Units
HF -2104.9133091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 -5.3999 1.1512 5.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5403 -158.9270 -183.5934 9.6526 -3.8835 0.4622

Report data Creative Commons License
This HTML file Creative Commons License