GENERAL INFO

Title: Phosalone_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388041
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: -2420.37532364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 -1.6830 4.8323 5.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8256 -165.7884 -146.0863 -12.4743 5.0748 -16.1625

JOB |

Energies

Energy Value Units
SCF Done: -2420.37532364 Eh
Zero-point correction 0.265973 Eh
Thermal correction to Energy 0.287282 Eh
Thermal correction to Enthalpy 0.288226 Eh
Thermal correction to Gibbs Free Energy 0.214628 Eh
Sum of electronic and zero-point Energies -2420.109351 Eh
Sum of electronic and thermal Energies -2420.088042 Eh
Sum of electronic and thermal Enthalpies -2420.087097 Eh
Sum of electronic and thermal Free Energies -2420.160695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 -1.6830 4.8323 5.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8257 -165.7884 -146.0863 -12.4743 5.0748 -16.1625

JOB |

Energies

Energy Value Units
SCF Done: -2420.37532364 Eh

Energy Value Units
HF -2420.3753236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 -1.6830 4.8323 5.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8256 -165.7884 -146.0863 -12.4743 5.0748 -16.1625

JOB |

Energies

Energy Value Units
SCF Done: -2420.37532364 Eh

Energy Value Units
HF -2420.3753236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0935 -1.6830 4.8323 5.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8256 -165.7884 -146.0863 -12.4743 5.0748 -16.1625

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2420.47869858 Eh

Energy Value Units
HF -2420.4786986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0905 -1.8640 4.6414 5.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0345 -165.0201 -145.1209 -12.1600 4.8087 -15.6519

Report data Creative Commons License
This HTML file Creative Commons License