GENERAL INFO

Title: Phosalone_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388039
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: -2420.37584611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4315 0.2741 1.8528 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584611 Eh
Zero-point correction 0.266329 Eh
Thermal correction to Energy 0.288316 Eh
Thermal correction to Enthalpy 0.289261 Eh
Thermal correction to Gibbs Free Energy 0.213735 Eh
Sum of electronic and zero-point Energies -2420.109517 Eh
Sum of electronic and thermal Energies -2420.087530 Eh
Sum of electronic and thermal Enthalpies -2420.086586 Eh
Sum of electronic and thermal Free Energies -2420.162111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4315 0.2741 1.8528 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9826 -172.7765 -137.2022 -13.4139 6.3936 -1.0065

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584611 Eh

Energy Value Units
HF -2420.3758461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4315 0.2741 1.8528 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065

JOB |

Energies

Energy Value Units
SCF Done: -2420.37584611 Eh

Energy Value Units
HF -2420.3758461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4315 0.2741 1.8528 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9826 -172.7764 -137.2022 -13.4139 6.3936 -1.0065

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.47878689 Eh

Energy Value Units
HF -2420.4787869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3660 0.4774 1.9179 3.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8240 -171.7590 -136.5583 -13.0740 6.1060 -1.0518

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