GENERAL INFO

Title: Phosalone_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 0.2730 -1.8570 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9761 -172.7613 -137.2073 13.4162 6.3853 0.9970

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584582 Eh
Zero-point correction 0.266330 Eh
Thermal correction to Energy 0.288317 Eh
Thermal correction to Enthalpy 0.289261 Eh
Thermal correction to Gibbs Free Energy 0.213745 Eh
Sum of electronic and zero-point Energies -2420.109515 Eh
Sum of electronic and thermal Energies -2420.087529 Eh
Sum of electronic and thermal Enthalpies -2420.086585 Eh
Sum of electronic and thermal Free Energies -2420.162101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 0.2730 -1.8570 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9760 -172.7613 -137.2073 13.4162 6.3853 0.9970

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584582 Eh

Energy Value Units
HF -2420.3758458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 0.2730 -1.8570 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9761 -172.7613 -137.2073 13.4162 6.3853 0.9970

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584582 Eh

Energy Value Units
HF -2420.3758458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 0.2730 -1.8570 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9761 -172.7613 -137.2073 13.4162 6.3853 0.9970

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.47878634 Eh

Energy Value Units
HF -2420.4787863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3661 0.4764 -1.9218 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8192 -171.7440 -136.5631 13.0766 6.0985 1.0423

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