GENERAL INFO

Title: prosulfuron_CONF425_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227270
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

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Energies

Energy Value Units
SCF Done: -1854.13839268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -1.2829 -7.8558 8.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3974 -189.9279 -169.9721 -12.8667 15.8580 12.2628

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Energies

Energy Value Units
SCF Done: -1854.13839268 Eh
Zero-point correction 0.320701 Eh
Thermal correction to Energy 0.346997 Eh
Thermal correction to Enthalpy 0.347942 Eh
Thermal correction to Gibbs Free Energy 0.261132 Eh
Sum of electronic and zero-point Energies -1853.817691 Eh
Sum of electronic and thermal Energies -1853.791395 Eh
Sum of electronic and thermal Enthalpies -1853.790451 Eh
Sum of electronic and thermal Free Energies -1853.877261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -1.2829 -7.8558 8.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3974 -189.9279 -169.9721 -12.8667 15.8580 12.2628

JOB |

Energies

Energy Value Units
SCF Done: -1854.13839268 Eh

Energy Value Units
HF -1854.1383927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -1.2829 -7.8558 8.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3974 -189.9279 -169.9721 -12.8667 15.8580 12.2628

JOB |

Energies

Energy Value Units
SCF Done: -1854.13839268 Eh

Energy Value Units
HF -1854.1383927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -1.2829 -7.8558 8.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3974 -189.9279 -169.9721 -12.8667 15.8580 12.2628

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1854.28861316 Eh

Energy Value Units
HF -1854.2886132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4170 -1.0778 -7.5801 8.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4006 -188.4622 -168.8265 -12.4652 15.2433 11.8494

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