GENERAL INFO

Title: chlorsulfuron_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431500
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: -1897.93605200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -3.4313 6.0255 6.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9319 -149.0222 -151.9048 2.9644 -22.3344 -5.1321

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605200 Eh
Zero-point correction 0.249147 Eh
Thermal correction to Energy 0.270536 Eh
Thermal correction to Enthalpy 0.271480 Eh
Thermal correction to Gibbs Free Energy 0.195825 Eh
Sum of electronic and zero-point Energies -1897.686905 Eh
Sum of electronic and thermal Energies -1897.665516 Eh
Sum of electronic and thermal Enthalpies -1897.664572 Eh
Sum of electronic and thermal Free Energies -1897.740227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -3.4313 6.0255 6.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9319 -149.0222 -151.9048 2.9644 -22.3344 -5.1321

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605200 Eh

Energy Value Units
HF -1897.936052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -3.4313 6.0255 6.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9319 -149.0222 -151.9048 2.9644 -22.3344 -5.1321

JOB |

Energies

Energy Value Units
SCF Done: -1897.93605200 Eh

Energy Value Units
HF -1897.936052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5371 -3.4313 6.0255 6.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9319 -149.0222 -151.9048 2.9644 -22.3344 -5.1321

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1898.06661441 Eh

Energy Value Units
HF -1898.0666144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 -3.2053 5.8702 6.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0819 -147.7686 -150.9102 3.0589 -21.7490 -4.9338

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