GENERAL INFO

Title: triasulfuron_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430827
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.84070110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 4.8710 -3.9879 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7006 -177.9173 -165.9168 29.4819 -7.1625 -1.4663

JOB |

Energies

Energy Value Units
SCF Done: -2051.84070110 Eh
Zero-point correction 0.311506 Eh
Thermal correction to Energy 0.336564 Eh
Thermal correction to Enthalpy 0.337508 Eh
Thermal correction to Gibbs Free Energy 0.254553 Eh
Sum of electronic and zero-point Energies -2051.529195 Eh
Sum of electronic and thermal Energies -2051.504137 Eh
Sum of electronic and thermal Enthalpies -2051.503193 Eh
Sum of electronic and thermal Free Energies -2051.586148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 4.8710 -3.9879 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7006 -177.9173 -165.9168 29.4819 -7.1625 -1.4663

JOB |

Energies

Energy Value Units
SCF Done: -2051.84070110 Eh

Energy Value Units
HF -2051.8407011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 4.8710 -3.9879 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7006 -177.9173 -165.9168 29.4819 -7.1625 -1.4663

JOB |

Energies

Energy Value Units
SCF Done: -2051.84070110 Eh

Energy Value Units
HF -2051.8407011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6419 4.8710 -3.9879 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7006 -177.9173 -165.9168 29.4819 -7.1625 -1.4663

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98095736 Eh

Energy Value Units
HF -2051.9809574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8596 4.7505 -3.7242 6.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9472 -176.6933 -164.7875 28.7354 -7.0767 -1.2571

Report data Creative Commons License
This HTML file Creative Commons License