GENERAL INFO

Title: prosulfuron_CONF412_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431032
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: -1854.14134068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 5.6181 -3.3012 6.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5331 -178.1835 -171.7977 32.1874 0.5028 -4.9176

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134068 Eh
Zero-point correction 0.320631 Eh
Thermal correction to Energy 0.345817 Eh
Thermal correction to Enthalpy 0.346761 Eh
Thermal correction to Gibbs Free Energy 0.264866 Eh
Sum of electronic and zero-point Energies -1853.820710 Eh
Sum of electronic and thermal Energies -1853.795524 Eh
Sum of electronic and thermal Enthalpies -1853.794580 Eh
Sum of electronic and thermal Free Energies -1853.876475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 5.6181 -3.3012 6.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5331 -178.1835 -171.7977 32.1874 0.5028 -4.9176

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134068 Eh

Energy Value Units
HF -1854.1413407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 5.6181 -3.3012 6.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5331 -178.1835 -171.7977 32.1874 0.5028 -4.9176

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134068 Eh

Energy Value Units
HF -1854.1413407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 5.6181 -3.3012 6.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5331 -178.1835 -171.7977 32.1874 0.5028 -4.9176

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.29070884 Eh

Energy Value Units
HF -1854.2907088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 5.4380 -3.0525 6.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5341 -176.7938 -170.3777 31.4648 0.4259 -4.7942

Report data Creative Commons License
This HTML file Creative Commons License