GENERAL INFO

Title: thifensulfuron_methyl_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227138
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0832 8.3339 0.1188 8.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3804 -155.6036 -168.4866 16.2930 10.8158 -0.8293

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970483 Eh
Zero-point correction 0.267932 Eh
Thermal correction to Energy 0.292093 Eh
Thermal correction to Enthalpy 0.293037 Eh
Thermal correction to Gibbs Free Energy 0.212714 Eh
Sum of electronic and zero-point Energies -1986.761773 Eh
Sum of electronic and thermal Energies -1986.737612 Eh
Sum of electronic and thermal Enthalpies -1986.736668 Eh
Sum of electronic and thermal Free Energies -1986.816991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0832 8.3339 0.1188 8.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3804 -155.6036 -168.4866 16.2930 10.8158 -0.8293

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970483 Eh

Energy Value Units
HF -1987.0297048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0832 8.3339 0.1188 8.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3804 -155.6036 -168.4866 16.2930 10.8158 -0.8293

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970483 Eh

Energy Value Units
HF -1987.0297048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0832 8.3339 0.1188 8.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3804 -155.6036 -168.4866 16.2930 10.8158 -0.8293

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.17486119 Eh

Energy Value Units
HF -1987.1748612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1248 8.1101 0.1569 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4114 -154.3545 -167.1583 16.0118 10.3473 -0.8817

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