GENERAL INFO

Title: propyrisulfuron_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227295
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: -2238.77498138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4081 7.8143 -5.9442 15.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887

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Energies

Energy Value Units
SCF Done: -2238.77498138 Eh
Zero-point correction 0.356228 Eh
Thermal correction to Energy 0.384316 Eh
Thermal correction to Enthalpy 0.385260 Eh
Thermal correction to Gibbs Free Energy 0.296460 Eh
Sum of electronic and zero-point Energies -2238.418753 Eh
Sum of electronic and thermal Energies -2238.390666 Eh
Sum of electronic and thermal Enthalpies -2238.389721 Eh
Sum of electronic and thermal Free Energies -2238.478521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4081 7.8143 -5.9442 15.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498138 Eh

Energy Value Units
HF -2238.7749814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4081 7.8143 -5.9442 15.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887

JOB |

Energies

Energy Value Units
SCF Done: -2238.77498138 Eh

Energy Value Units
HF -2238.7749814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4081 7.8143 -5.9442 15.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0339 -177.4094 -184.8191 24.0421 0.9523 -2.3887

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2238.93242468 Eh

Energy Value Units
HF -2238.9324247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4577 7.7659 -5.7185 14.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0726 -176.4611 -183.7807 23.4519 0.8502 -2.4117

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