GENERAL INFO

Title: thifensulfuron-methyl_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430848
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: -1987.02847752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4778 9.5809 -1.9223 11.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7264 -157.3314 -163.1504 -19.5118 -9.7675 -3.1635

JOB |

Energies

Energy Value Units
SCF Done: -1987.02847752 Eh
Zero-point correction 0.267851 Eh
Thermal correction to Energy 0.291979 Eh
Thermal correction to Enthalpy 0.292923 Eh
Thermal correction to Gibbs Free Energy 0.213074 Eh
Sum of electronic and zero-point Energies -1986.760627 Eh
Sum of electronic and thermal Energies -1986.736498 Eh
Sum of electronic and thermal Enthalpies -1986.735554 Eh
Sum of electronic and thermal Free Energies -1986.815403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4778 9.5809 -1.9223 11.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7264 -157.3314 -163.1504 -19.5118 -9.7675 -3.1635

JOB |

Energies

Energy Value Units
SCF Done: -1987.02847752 Eh

Energy Value Units
HF -1987.0284775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4778 9.5809 -1.9223 11.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7264 -157.3314 -163.1504 -19.5118 -9.7675 -3.1635

JOB |

Energies

Energy Value Units
SCF Done: -1987.02847752 Eh

Energy Value Units
HF -1987.0284775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4778 9.5809 -1.9223 11.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7264 -157.3314 -163.1504 -19.5118 -9.7675 -3.1635

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.17362458 Eh

Energy Value Units
HF -1987.1736246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4897 9.3435 -1.8456 10.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3237 -156.0488 -162.1687 -18.9339 -9.4510 -3.0895

Report data Creative Commons License
This HTML file Creative Commons License