GENERAL INFO

Title: propyrisulfuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227292
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: -2238.77625735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4459 8.8342 -1.9524 15.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0573 -175.4487 -186.9845 -17.6996 -10.1764 -0.1747

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Energies

Energy Value Units
SCF Done: -2238.77625735 Eh
Zero-point correction 0.356686 Eh
Thermal correction to Energy 0.384520 Eh
Thermal correction to Enthalpy 0.385464 Eh
Thermal correction to Gibbs Free Energy 0.298264 Eh
Sum of electronic and zero-point Energies -2238.419571 Eh
Sum of electronic and thermal Energies -2238.391738 Eh
Sum of electronic and thermal Enthalpies -2238.390794 Eh
Sum of electronic and thermal Free Energies -2238.477994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4459 8.8342 -1.9524 15.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0573 -175.4487 -186.9845 -17.6996 -10.1764 -0.1747

JOB |

Energies

Energy Value Units
SCF Done: -2238.77625735 Eh

Energy Value Units
HF -2238.7762573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4459 8.8342 -1.9524 15.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0573 -175.4487 -186.9845 -17.6996 -10.1764 -0.1747

JOB |

Energies

Energy Value Units
SCF Done: -2238.77625735 Eh

Energy Value Units
HF -2238.7762573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4459 8.8342 -1.9524 15.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0573 -175.4487 -186.9845 -17.6996 -10.1764 -0.1747

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2238.93369834 Eh

Energy Value Units
HF -2238.9336983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4887 8.6778 -1.7669 15.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0706 -174.5216 -185.8793 -17.2670 -9.8081 -0.2171

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