GENERAL INFO

Title: thifensulfuron-methyl_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430857
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N5O6S2
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

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Energies

Energy Value Units
SCF Done: -1987.02602567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 6.8661 -3.6395 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893

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Energies

Energy Value Units
SCF Done: -1987.02602567 Eh
Zero-point correction 0.267915 Eh
Thermal correction to Energy 0.292310 Eh
Thermal correction to Enthalpy 0.293254 Eh
Thermal correction to Gibbs Free Energy 0.211087 Eh
Sum of electronic and zero-point Energies -1986.758111 Eh
Sum of electronic and thermal Energies -1986.733716 Eh
Sum of electronic and thermal Enthalpies -1986.732771 Eh
Sum of electronic and thermal Free Energies -1986.814938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 6.8661 -3.6395 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602567 Eh

Energy Value Units
HF -1987.0260257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 6.8661 -3.6395 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602567 Eh

Energy Value Units
HF -1987.0260257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 6.8661 -3.6395 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4302 -159.4128 -160.9603 14.7722 -1.6603 0.0893

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1987.17211666 Eh

Energy Value Units
HF -1987.1721167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 6.7452 -3.4806 7.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4463 -158.1812 -159.7165 14.4222 -1.8645 0.1154

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