GENERAL INFO

Title: tritosulfuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430766
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9F6N5O4S
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: -2073.26625052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7216 -0.7763 4.5459 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5254 -175.1511 -171.6800 -7.0686 31.8013 -8.7110

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Energies

Energy Value Units
SCF Done: -2073.26625052 Eh
Zero-point correction 0.240225 Eh
Thermal correction to Energy 0.265779 Eh
Thermal correction to Enthalpy 0.266723 Eh
Thermal correction to Gibbs Free Energy 0.181751 Eh
Sum of electronic and zero-point Energies -2073.026025 Eh
Sum of electronic and thermal Energies -2073.000472 Eh
Sum of electronic and thermal Enthalpies -2072.999528 Eh
Sum of electronic and thermal Free Energies -2073.084499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7216 -0.7763 4.5459 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5254 -175.1511 -171.6800 -7.0686 31.8013 -8.7110

JOB |

Energies

Energy Value Units
SCF Done: -2073.26625052 Eh

Energy Value Units
HF -2073.2662505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7216 -0.7763 4.5459 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5254 -175.1511 -171.6800 -7.0686 31.8013 -8.7110

JOB |

Energies

Energy Value Units
SCF Done: -2073.26625052 Eh

Energy Value Units
HF -2073.2662505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7216 -0.7763 4.5459 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5254 -175.1511 -171.6800 -7.0686 31.8013 -8.7110

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.43305905 Eh

Energy Value Units
HF -2073.433059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 -0.5743 4.3537 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9634 -173.4117 -170.3184 -6.8790 30.9194 -8.5545

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