GENERAL INFO

Title: prosulfuron_CONF410_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431037
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1854.13870505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 -0.6461 -5.4539 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6651 -193.3058 -172.8284 -1.6004 10.5673 9.4814

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Energies

Energy Value Units
SCF Done: -1854.13870505 Eh
Zero-point correction 0.320608 Eh
Thermal correction to Energy 0.346968 Eh
Thermal correction to Enthalpy 0.347912 Eh
Thermal correction to Gibbs Free Energy 0.260293 Eh
Sum of electronic and zero-point Energies -1853.818097 Eh
Sum of electronic and thermal Energies -1853.791737 Eh
Sum of electronic and thermal Enthalpies -1853.790793 Eh
Sum of electronic and thermal Free Energies -1853.878412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 -0.6461 -5.4539 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6651 -193.3058 -172.8284 -1.6004 10.5673 9.4814

JOB |

Energies

Energy Value Units
SCF Done: -1854.13870505 Eh

Energy Value Units
HF -1854.138705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 -0.6461 -5.4539 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6651 -193.3058 -172.8284 -1.6004 10.5673 9.4814

JOB |

Energies

Energy Value Units
SCF Done: -1854.13870505 Eh

Energy Value Units
HF -1854.138705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 -0.6461 -5.4539 5.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6651 -193.3058 -172.8284 -1.6004 10.5673 9.4814

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1854.28883821 Eh

Energy Value Units
HF -1854.2888382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -0.4245 -5.2648 5.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1000 -191.4841 -171.5967 -1.4701 10.2791 9.2982

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