GENERAL INFO

Title: Phosalone_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388038
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: -2420.37585259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4296 0.2735 1.8448 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9627 -172.8300 -137.1827 -13.4213 6.3320 -1.2688

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Energies

Energy Value Units
SCF Done: -2420.37585259 Eh
Zero-point correction 0.266357 Eh
Thermal correction to Energy 0.288331 Eh
Thermal correction to Enthalpy 0.289275 Eh
Thermal correction to Gibbs Free Energy 0.213831 Eh
Sum of electronic and zero-point Energies -2420.109496 Eh
Sum of electronic and thermal Energies -2420.087522 Eh
Sum of electronic and thermal Enthalpies -2420.086578 Eh
Sum of electronic and thermal Free Energies -2420.162022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4296 0.2735 1.8448 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9627 -172.8300 -137.1827 -13.4213 6.3320 -1.2688

JOB |

Energies

Energy Value Units
SCF Done: -2420.37585259 Eh

Energy Value Units
HF -2420.3758526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4296 0.2735 1.8448 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9627 -172.8300 -137.1827 -13.4213 6.3320 -1.2688

JOB |

Energies

Energy Value Units
SCF Done: -2420.37585259 Eh

Energy Value Units
HF -2420.3758526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4296 0.2735 1.8448 3.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9627 -172.8300 -137.1827 -13.4213 6.3320 -1.2688

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.47879577 Eh

Energy Value Units
HF -2420.4787958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3630 0.4755 1.9123 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7962 -171.8090 -136.5407 -13.0784 6.0437 -1.3118

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