GENERAL INFO

Title: propyrisulfuron_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227297
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18ClN7O5S
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: -2238.77498140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4063 7.8155 -5.9453 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0245 -177.4098 -184.8213 24.0517 0.9438 -2.3886

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Energies

Energy Value Units
SCF Done: -2238.77498140 Eh
Zero-point correction 0.356227 Eh
Thermal correction to Energy 0.384313 Eh
Thermal correction to Enthalpy 0.385258 Eh
Thermal correction to Gibbs Free Energy 0.296467 Eh
Sum of electronic and zero-point Energies -2238.418755 Eh
Sum of electronic and thermal Energies -2238.390668 Eh
Sum of electronic and thermal Enthalpies -2238.389724 Eh
Sum of electronic and thermal Free Energies -2238.478515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4063 7.8155 -5.9453 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0245 -177.4098 -184.8213 24.0517 0.9438 -2.3886

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498140 Eh

Energy Value Units
HF -2238.7749814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4063 7.8155 -5.9453 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0245 -177.4098 -184.8213 24.0517 0.9438 -2.3886

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498140 Eh

Energy Value Units
HF -2238.7749814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4063 7.8155 -5.9453 15.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0245 -177.4098 -184.8213 24.0517 0.9438 -2.3886

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2238.93242207 Eh

Energy Value Units
HF -2238.9324221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4559 7.7672 -5.7197 14.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0632 -176.4615 -183.7829 23.4612 0.8421 -2.4115

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