GENERAL INFO

Title: Chlormephos_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388661
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: -1946.44582259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 4.7135 1.0619 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1946.44582259 Eh
Zero-point correction 0.175225 Eh
Thermal correction to Energy 0.190619 Eh
Thermal correction to Enthalpy 0.191563 Eh
Thermal correction to Gibbs Free Energy 0.129201 Eh
Sum of electronic and zero-point Energies -1946.270597 Eh
Sum of electronic and thermal Energies -1946.255203 Eh
Sum of electronic and thermal Enthalpies -1946.254259 Eh
Sum of electronic and thermal Free Energies -1946.316621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 4.7135 1.0619 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4870 -97.8315 -86.1412 11.7224 1.4692 -0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1946.44582259 Eh

Energy Value Units
HF -1946.4458226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 4.7135 1.0619 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1946.44582259 Eh

Energy Value Units
HF -1946.4458226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9096 4.7135 1.0619 5.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.51388663 Eh

Energy Value Units
HF -1946.5138866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 4.7073 1.1953 5.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7887 -97.1025 -85.7186 11.5759 1.7043 -0.6984

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