GENERAL INFO

Title: tritosulfuron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430765
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: -2073.26623787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -0.6843 4.5721 6.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6486 -175.3006 -172.1313 -6.6786 31.2034 -8.3961

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Energies

Energy Value Units
SCF Done: -2073.26623787 Eh
Zero-point correction 0.240084 Eh
Thermal correction to Energy 0.265717 Eh
Thermal correction to Enthalpy 0.266661 Eh
Thermal correction to Gibbs Free Energy 0.180998 Eh
Sum of electronic and zero-point Energies -2073.026154 Eh
Sum of electronic and thermal Energies -2073.000521 Eh
Sum of electronic and thermal Enthalpies -2072.999577 Eh
Sum of electronic and thermal Free Energies -2073.085240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -0.6843 4.5721 6.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6486 -175.3006 -172.1313 -6.6786 31.2034 -8.3961

JOB |

Energies

Energy Value Units
SCF Done: -2073.26623787 Eh

Energy Value Units
HF -2073.2662379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -0.6843 4.5721 6.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6486 -175.3006 -172.1313 -6.6786 31.2034 -8.3961

JOB |

Energies

Energy Value Units
SCF Done: -2073.26623787 Eh

Energy Value Units
HF -2073.2662379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8810 -0.6843 4.5721 6.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6486 -175.3006 -172.1313 -6.6786 31.2034 -8.3961

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.43310209 Eh

Energy Value Units
HF -2073.4331021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5523 -0.4840 4.3789 6.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1066 -173.5573 -170.7589 -6.5044 30.3372 -8.2531

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