GENERAL INFO

Title: Chlormephos_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388662
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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: -1946.44492001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 -3.1670 -0.2109 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7716 -98.4897 -100.2741 15.0500 -1.7100 -9.0085

JOB |

Energies

Energy Value Units
SCF Done: -1946.44492001 Eh
Zero-point correction 0.175575 Eh
Thermal correction to Energy 0.190820 Eh
Thermal correction to Enthalpy 0.191764 Eh
Thermal correction to Gibbs Free Energy 0.130529 Eh
Sum of electronic and zero-point Energies -1946.269345 Eh
Sum of electronic and thermal Energies -1946.254100 Eh
Sum of electronic and thermal Enthalpies -1946.253156 Eh
Sum of electronic and thermal Free Energies -1946.314391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 -3.1670 -0.2109 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7717 -98.4897 -100.2741 15.0500 -1.7100 -9.0085

JOB |

Energies

Energy Value Units
SCF Done: -1946.44492001 Eh

Energy Value Units
HF -1946.44492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 -3.1670 -0.2109 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7716 -98.4897 -100.2741 15.0500 -1.7100 -9.0085

JOB |

Energies

Energy Value Units
SCF Done: -1946.44492001 Eh

Energy Value Units
HF -1946.44492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 -3.1670 -0.2109 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7716 -98.4897 -100.2741 15.0500 -1.7100 -9.0085

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.51352355 Eh

Energy Value Units
HF -1946.5135235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2487 -3.2393 -0.3795 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6413 -98.1962 -99.0538 14.6888 -1.5467 -8.6862

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