GENERAL INFO

Title: primisulfuron-methyl_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431082
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F4N4O7S
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: -2122.55340657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -0.0116 7.4341 7.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070

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Energies

Energy Value Units
SCF Done: -2122.55340657 Eh
Zero-point correction 0.287793 Eh
Thermal correction to Energy 0.315939 Eh
Thermal correction to Enthalpy 0.316883 Eh
Thermal correction to Gibbs Free Energy 0.226241 Eh
Sum of electronic and zero-point Energies -2122.265614 Eh
Sum of electronic and thermal Energies -2122.237467 Eh
Sum of electronic and thermal Enthalpies -2122.236523 Eh
Sum of electronic and thermal Free Energies -2122.327166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -0.0116 7.4341 7.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340657 Eh

Energy Value Units
HF -2122.5534066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -0.0116 7.4341 7.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340657 Eh

Energy Value Units
HF -2122.5534066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -0.0116 7.4341 7.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8986 -182.1768 -189.7109 5.9978 -40.0488 5.5070

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2122.72483103 Eh

Energy Value Units
HF -2122.724831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 0.1747 7.2396 7.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6619 -180.7530 -188.1443 5.6574 -38.8887 5.2371

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