GENERAL INFO

Title: Chlormephos_CONF113_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388663
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: -1946.44569963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -3.4711 1.3867 3.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1694 -92.2742 -101.2080 -14.8036 7.9495 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1946.44569963 Eh
Zero-point correction 0.175553 Eh
Thermal correction to Energy 0.190775 Eh
Thermal correction to Enthalpy 0.191719 Eh
Thermal correction to Gibbs Free Energy 0.130793 Eh
Sum of electronic and zero-point Energies -1946.270146 Eh
Sum of electronic and thermal Energies -1946.254925 Eh
Sum of electronic and thermal Enthalpies -1946.253981 Eh
Sum of electronic and thermal Free Energies -1946.314906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -3.4711 1.3867 3.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1694 -92.2742 -101.2080 -14.8036 7.9495 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1946.44569963 Eh

Energy Value Units
HF -1946.4456996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -3.4711 1.3867 3.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1694 -92.2742 -101.2080 -14.8036 7.9495 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1946.44569963 Eh

Energy Value Units
HF -1946.4456996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 -3.4711 1.3867 3.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1694 -92.2742 -101.2080 -14.8036 7.9495 1.4181

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.51432820 Eh

Energy Value Units
HF -1946.5143282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4354 -3.4792 1.5324 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0003 -92.0439 -99.9220 -14.4732 7.6331 1.4944

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