GENERAL INFO

Title: prosulfuron_CONF411_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227272
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: -1854.13890782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -0.6728 -6.6206 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5085 -192.6673 -173.3987 -0.3182 -13.1546 10.6616

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Energies

Energy Value Units
SCF Done: -1854.13890782 Eh
Zero-point correction 0.321037 Eh
Thermal correction to Energy 0.347210 Eh
Thermal correction to Enthalpy 0.348154 Eh
Thermal correction to Gibbs Free Energy 0.262166 Eh
Sum of electronic and zero-point Energies -1853.817871 Eh
Sum of electronic and thermal Energies -1853.791698 Eh
Sum of electronic and thermal Enthalpies -1853.790754 Eh
Sum of electronic and thermal Free Energies -1853.876742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -0.6728 -6.6206 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5085 -192.6673 -173.3987 -0.3182 -13.1546 10.6616

JOB |

Energies

Energy Value Units
SCF Done: -1854.13890782 Eh

Energy Value Units
HF -1854.1389078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -0.6728 -6.6206 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5085 -192.6673 -173.3987 -0.3182 -13.1546 10.6616

JOB |

Energies

Energy Value Units
SCF Done: -1854.13890782 Eh

Energy Value Units
HF -1854.1389078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -0.6728 -6.6206 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5085 -192.6673 -173.3987 -0.3182 -13.1546 10.6616

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1854.28931678 Eh

Energy Value Units
HF -1854.2893168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -0.4347 -6.3944 6.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8254 -190.8642 -172.1954 -0.4120 -12.7604 10.4012

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