GENERAL INFO

Title: propyrisulfuron_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431049
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2238.77376828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4472 9.1347 -4.3125 14.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7139 -176.0448 -182.5754 -24.8076 -4.9598 -4.8453

JOB |

Energies

Energy Value Units
SCF Done: -2238.77376828 Eh
Zero-point correction 0.355847 Eh
Thermal correction to Energy 0.384094 Eh
Thermal correction to Enthalpy 0.385039 Eh
Thermal correction to Gibbs Free Energy 0.295714 Eh
Sum of electronic and zero-point Energies -2238.417922 Eh
Sum of electronic and thermal Energies -2238.389674 Eh
Sum of electronic and thermal Enthalpies -2238.388730 Eh
Sum of electronic and thermal Free Energies -2238.478055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4472 9.1347 -4.3125 14.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7139 -176.0448 -182.5754 -24.8076 -4.9598 -4.8453

JOB |

Energies

Energy Value Units
SCF Done: -2238.77376828 Eh

Energy Value Units
HF -2238.7737683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4472 9.1347 -4.3125 14.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7139 -176.0448 -182.5754 -24.8076 -4.9598 -4.8453

JOB |

Energies

Energy Value Units
SCF Done: -2238.77376828 Eh

Energy Value Units
HF -2238.7737683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4472 9.1347 -4.3125 14.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7139 -176.0448 -182.5754 -24.8076 -4.9598 -4.8453

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93132148 Eh

Energy Value Units
HF -2238.9313215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5396 9.0098 -4.0953 14.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7337 -175.1656 -181.5811 -24.2781 -4.6838 -4.7427

Report data Creative Commons License
This HTML file Creative Commons License