GENERAL INFO

Title: prosulfuron_CONF501_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431029
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
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: -1854.13915824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 5.2246 -5.1356 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2263 -177.6289 -169.2930 -34.1531 6.6307 -4.7097

JOB |

Energies

Energy Value Units
SCF Done: -1854.13915824 Eh
Zero-point correction 0.321289 Eh
Thermal correction to Energy 0.347297 Eh
Thermal correction to Enthalpy 0.348241 Eh
Thermal correction to Gibbs Free Energy 0.263988 Eh
Sum of electronic and zero-point Energies -1853.817869 Eh
Sum of electronic and thermal Energies -1853.791861 Eh
Sum of electronic and thermal Enthalpies -1853.790917 Eh
Sum of electronic and thermal Free Energies -1853.875170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 5.2246 -5.1356 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2263 -177.6289 -169.2930 -34.1531 6.6307 -4.7097

JOB |

Energies

Energy Value Units
SCF Done: -1854.13915824 Eh

Energy Value Units
HF -1854.1391582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 5.2246 -5.1356 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2263 -177.6289 -169.2930 -34.1531 6.6307 -4.7097

JOB |

Energies

Energy Value Units
SCF Done: -1854.13915824 Eh

Energy Value Units
HF -1854.1391582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 5.2246 -5.1356 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2263 -177.6289 -169.2930 -34.1531 6.6307 -4.7097

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.28830190 Eh

Energy Value Units
HF -1854.2883019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8876 5.0845 -4.8391 7.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2096 -176.3693 -168.0342 -33.3584 6.5083 -4.5027

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