GENERAL INFO

Title: thifensulfuron-methyl_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430851
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: -1987.02970271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 8.3290 0.1194 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3198 -155.6247 -168.4989 16.3089 10.8057 -0.8150

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970271 Eh
Zero-point correction 0.267977 Eh
Thermal correction to Energy 0.292094 Eh
Thermal correction to Enthalpy 0.293038 Eh
Thermal correction to Gibbs Free Energy 0.213332 Eh
Sum of electronic and zero-point Energies -1986.761726 Eh
Sum of electronic and thermal Energies -1986.737609 Eh
Sum of electronic and thermal Enthalpies -1986.736665 Eh
Sum of electronic and thermal Free Energies -1986.816370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 8.3290 0.1194 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3198 -155.6247 -168.4989 16.3089 10.8057 -0.8150

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970271 Eh

Energy Value Units
HF -1987.0297027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 8.3290 0.1194 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3198 -155.6247 -168.4989 16.3089 10.8057 -0.8150

JOB |

Energies

Energy Value Units
SCF Done: -1987.02970271 Eh

Energy Value Units
HF -1987.0297027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 8.3290 0.1194 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3198 -155.6247 -168.4989 16.3089 10.8057 -0.8150

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.17485806 Eh

Energy Value Units
HF -1987.1748581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1277 8.1057 0.1565 8.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3590 -154.3744 -167.1690 16.0264 10.3396 -0.8686

Report data Creative Commons License
This HTML file Creative Commons License