GENERAL INFO

Title: thifensulfuron-methyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430856
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

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 6.8730 -3.6184 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645

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Energies

Energy Value Units
SCF Done: -1987.02602735 Eh
Zero-point correction 0.267949 Eh
Thermal correction to Energy 0.292319 Eh
Thermal correction to Enthalpy 0.293264 Eh
Thermal correction to Gibbs Free Energy 0.211285 Eh
Sum of electronic and zero-point Energies -1986.758078 Eh
Sum of electronic and thermal Energies -1986.733708 Eh
Sum of electronic and thermal Enthalpies -1986.732764 Eh
Sum of electronic and thermal Free Energies -1986.814742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 6.8730 -3.6184 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602735 Eh

Energy Value Units
HF -1987.0260274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 6.8730 -3.6184 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602735 Eh

Energy Value Units
HF -1987.0260274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 6.8730 -3.6184 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3587 -159.4108 -161.0079 14.7575 -1.5814 0.0645

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1987.17211868 Eh

Energy Value Units
HF -1987.1721187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 6.7516 -3.4603 7.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3784 -158.1806 -159.7613 14.4088 -1.7873 0.0910

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