GENERAL INFO

Title: propyrisulfuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431048
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: -2238.77474974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1064 10.1332 -1.2422 15.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9039 -174.8393 -188.0747 22.6138 10.4727 1.0588

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Energies

Energy Value Units
SCF Done: -2238.77474974 Eh
Zero-point correction 0.356709 Eh
Thermal correction to Energy 0.384591 Eh
Thermal correction to Enthalpy 0.385535 Eh
Thermal correction to Gibbs Free Energy 0.297704 Eh
Sum of electronic and zero-point Energies -2238.418041 Eh
Sum of electronic and thermal Energies -2238.390159 Eh
Sum of electronic and thermal Enthalpies -2238.389215 Eh
Sum of electronic and thermal Free Energies -2238.477046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1064 10.1332 -1.2422 15.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9039 -174.8393 -188.0747 22.6138 10.4727 1.0588

JOB |

Energies

Energy Value Units
SCF Done: -2238.77474974 Eh

Energy Value Units
HF -2238.7747497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1064 10.1332 -1.2422 15.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9039 -174.8393 -188.0747 22.6138 10.4727 1.0588

JOB |

Energies

Energy Value Units
SCF Done: -2238.77474974 Eh

Energy Value Units
HF -2238.7747497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1064 10.1332 -1.2422 15.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9039 -174.8393 -188.0747 22.6138 10.4727 1.0588

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2238.93226013 Eh

Energy Value Units
HF -2238.9322601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1734 9.9825 -1.0536 15.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9897 -173.9103 -186.9545 22.0795 10.0223 1.0325

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