GENERAL INFO

Title: thifensulfuron_methyl_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227146
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: -1987.02602748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 6.8752 -3.6149 7.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602748 Eh
Zero-point correction 0.267922 Eh
Thermal correction to Energy 0.292312 Eh
Thermal correction to Enthalpy 0.293256 Eh
Thermal correction to Gibbs Free Energy 0.211088 Eh
Sum of electronic and zero-point Energies -1986.758106 Eh
Sum of electronic and thermal Energies -1986.733715 Eh
Sum of electronic and thermal Enthalpies -1986.732771 Eh
Sum of electronic and thermal Free Energies -1986.814939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 6.8752 -3.6149 7.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602748 Eh

Energy Value Units
HF -1987.0260275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 6.8752 -3.6149 7.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507

JOB |

Energies

Energy Value Units
SCF Done: -1987.02602748 Eh

Energy Value Units
HF -1987.0260275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 6.8752 -3.6149 7.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3432 -159.4095 -161.0175 14.7395 -1.5365 0.0507

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1987.17212063 Eh

Energy Value Units
HF -1987.1721206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2881 6.7538 -3.4566 7.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3606 -158.1801 -159.7708 14.3910 -1.7451 0.0774

Report data Creative Commons License
This HTML file Creative Commons License