GENERAL INFO

Title: triasulfuron_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430826
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: -2051.84179880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9585 1.8543 -9.3425 9.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3445 -181.8731 -158.8983 16.0134 -15.6428 -5.2500

JOB |

Energies

Energy Value Units
SCF Done: -2051.84179880 Eh
Zero-point correction 0.311998 Eh
Thermal correction to Energy 0.336664 Eh
Thermal correction to Enthalpy 0.337608 Eh
Thermal correction to Gibbs Free Energy 0.256307 Eh
Sum of electronic and zero-point Energies -2051.529801 Eh
Sum of electronic and thermal Energies -2051.505135 Eh
Sum of electronic and thermal Enthalpies -2051.504191 Eh
Sum of electronic and thermal Free Energies -2051.585492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9585 1.8543 -9.3425 9.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3445 -181.8731 -158.8983 16.0134 -15.6428 -5.2500

JOB |

Energies

Energy Value Units
SCF Done: -2051.84179880 Eh

Energy Value Units
HF -2051.8417988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9585 1.8543 -9.3425 9.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3445 -181.8731 -158.8983 16.0134 -15.6428 -5.2500

JOB |

Energies

Energy Value Units
SCF Done: -2051.84179880 Eh

Energy Value Units
HF -2051.8417988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9585 1.8543 -9.3425 9.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3445 -181.8731 -158.8983 16.0134 -15.6428 -5.2500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98189807 Eh

Energy Value Units
HF -2051.9818981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 1.9234 -8.9927 9.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7370 -180.3607 -158.1070 15.5407 -15.2411 -4.9975

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