GENERAL INFO

Title: thifensulfuron-methyl_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430855
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: -1987.02602742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 6.8736 -3.6220 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562

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Energies

Energy Value Units
SCF Done: -1987.02602742 Eh
Zero-point correction 0.267910 Eh
Thermal correction to Energy 0.292313 Eh
Thermal correction to Enthalpy 0.293258 Eh
Thermal correction to Gibbs Free Energy 0.210928 Eh
Sum of electronic and zero-point Energies -1986.758117 Eh
Sum of electronic and thermal Energies -1986.733714 Eh
Sum of electronic and thermal Enthalpies -1986.732770 Eh
Sum of electronic and thermal Free Energies -1986.815099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 6.8736 -3.6220 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602742 Eh

Energy Value Units
HF -1987.0260274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 6.8736 -3.6220 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602742 Eh

Energy Value Units
HF -1987.0260274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1995 6.8736 -3.6220 7.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4087 -159.4235 -160.9773 -14.7750 1.5899 0.0562

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1987.17211686 Eh

Energy Value Units
HF -1987.1721169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2948 6.7525 -3.4633 7.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4241 -158.1925 -159.7332 -14.4247 1.7974 0.0827

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