GENERAL INFO

Title: chlorsulfuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431502
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12ClN5O4S
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: -1897.93605123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -3.4346 6.0217 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9395 -149.0108 -151.9125 2.9645 -22.3702 -5.1372

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605123 Eh
Zero-point correction 0.249171 Eh
Thermal correction to Energy 0.270538 Eh
Thermal correction to Enthalpy 0.271483 Eh
Thermal correction to Gibbs Free Energy 0.196466 Eh
Sum of electronic and zero-point Energies -1897.686880 Eh
Sum of electronic and thermal Energies -1897.665513 Eh
Sum of electronic and thermal Enthalpies -1897.664569 Eh
Sum of electronic and thermal Free Energies -1897.739586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -3.4346 6.0217 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9395 -149.0108 -151.9125 2.9645 -22.3702 -5.1372

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605123 Eh

Energy Value Units
HF -1897.9360512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -3.4346 6.0217 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9395 -149.0108 -151.9125 2.9645 -22.3702 -5.1372

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605123 Eh

Energy Value Units
HF -1897.9360512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5383 -3.4346 6.0217 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9395 -149.0108 -151.9125 2.9645 -22.3702 -5.1372

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.06661356 Eh

Energy Value Units
HF -1898.0666136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 -3.2079 5.8670 6.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0872 -147.7584 -150.9168 3.0602 -21.7822 -4.9390

Report data Creative Commons License
This HTML file Creative Commons License