GENERAL INFO

Title: prosulfuron_CONF413_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227264
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: -1854.14134174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 5.6103 -3.3059 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5501 -178.1881 -171.7662 32.2290 0.5271 -4.9112

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134174 Eh
Zero-point correction 0.320731 Eh
Thermal correction to Energy 0.346775 Eh
Thermal correction to Enthalpy 0.347719 Eh
Thermal correction to Gibbs Free Energy 0.263292 Eh
Sum of electronic and zero-point Energies -1853.820610 Eh
Sum of electronic and thermal Energies -1853.794567 Eh
Sum of electronic and thermal Enthalpies -1853.793623 Eh
Sum of electronic and thermal Free Energies -1853.878050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 5.6103 -3.3059 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5501 -178.1881 -171.7662 32.2290 0.5271 -4.9112

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134174 Eh

Energy Value Units
HF -1854.1413417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 5.6103 -3.3059 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5501 -178.1881 -171.7662 32.2290 0.5271 -4.9112

JOB |

Energies

Energy Value Units
SCF Done: -1854.14134174 Eh

Energy Value Units
HF -1854.1413417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 5.6103 -3.3059 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5501 -178.1881 -171.7662 32.2290 0.5271 -4.9112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.29071599 Eh

Energy Value Units
HF -1854.290716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 5.4311 -3.0559 6.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5430 -176.7989 -170.3495 31.5035 0.4465 -4.7896

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