GENERAL INFO

Title: propyrisulfuron_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227287
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.77713635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3536 11.4314 -1.3661 16.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4219 -174.2217 -188.2901 24.6276 11.4638 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713635 Eh
Zero-point correction 0.355717 Eh
Thermal correction to Energy 0.383822 Eh
Thermal correction to Enthalpy 0.384766 Eh
Thermal correction to Gibbs Free Energy 0.296231 Eh
Sum of electronic and zero-point Energies -2238.421420 Eh
Sum of electronic and thermal Energies -2238.393314 Eh
Sum of electronic and thermal Enthalpies -2238.392370 Eh
Sum of electronic and thermal Free Energies -2238.480905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3536 11.4314 -1.3661 16.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4219 -174.2217 -188.2901 24.6276 11.4638 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713635 Eh

Energy Value Units
HF -2238.7771363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3536 11.4314 -1.3661 16.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4219 -174.2217 -188.2901 24.6276 11.4638 0.9021

JOB |

Energies

Energy Value Units
SCF Done: -2238.77713635 Eh

Energy Value Units
HF -2238.7771363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3536 11.4314 -1.3661 16.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4219 -174.2217 -188.2901 24.6276 11.4638 0.9021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93381470 Eh

Energy Value Units
HF -2238.9338147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4409 11.2676 -1.1635 16.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4038 -173.2643 -187.1545 24.1331 10.9950 0.8553

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