GENERAL INFO

Title: propyrisulfuron_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227293
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: -2238.77498238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4153 7.8007 -5.9534 15.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0395 -177.4085 -184.8182 24.0459 0.8767 -2.3839

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Energies

Energy Value Units
SCF Done: -2238.77498238 Eh
Zero-point correction 0.356247 Eh
Thermal correction to Energy 0.384327 Eh
Thermal correction to Enthalpy 0.385271 Eh
Thermal correction to Gibbs Free Energy 0.296529 Eh
Sum of electronic and zero-point Energies -2238.418735 Eh
Sum of electronic and thermal Energies -2238.390655 Eh
Sum of electronic and thermal Enthalpies -2238.389711 Eh
Sum of electronic and thermal Free Energies -2238.478454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4153 7.8007 -5.9534 15.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0395 -177.4085 -184.8182 24.0459 0.8767 -2.3839

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498238 Eh

Energy Value Units
HF -2238.7749824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4153 7.8007 -5.9534 15.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0395 -177.4085 -184.8182 24.0459 0.8767 -2.3839

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498238 Eh

Energy Value Units
HF -2238.7749824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4153 7.8007 -5.9534 15.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0395 -177.4085 -184.8182 24.0459 0.8767 -2.3839

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93243818 Eh

Energy Value Units
HF -2238.9324382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4648 7.7532 -5.7281 14.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0786 -176.4618 -183.7801 23.4556 0.7784 -2.4070

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