GENERAL INFO

Title: Chlormephos_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388659
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: -1946.44533156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 0.6531 -5.0339 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9671 -85.7095 -104.4431 -0.2720 0.8735 3.1982

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Energies

Energy Value Units
SCF Done: -1946.44533156 Eh
Zero-point correction 0.175244 Eh
Thermal correction to Energy 0.190657 Eh
Thermal correction to Enthalpy 0.191601 Eh
Thermal correction to Gibbs Free Energy 0.129330 Eh
Sum of electronic and zero-point Energies -1946.270088 Eh
Sum of electronic and thermal Energies -1946.254674 Eh
Sum of electronic and thermal Enthalpies -1946.253730 Eh
Sum of electronic and thermal Free Energies -1946.316001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 0.6531 -5.0339 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9671 -85.7095 -104.4431 -0.2720 0.8735 3.1983

JOB |

Energies

Energy Value Units
SCF Done: -1946.44533156 Eh

Energy Value Units
HF -1946.4453316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 0.6531 -5.0339 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9671 -85.7095 -104.4431 -0.2720 0.8735 3.1982

JOB |

Energies

Energy Value Units
SCF Done: -1946.44533156 Eh

Energy Value Units
HF -1946.4453316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 0.6531 -5.0339 5.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9671 -85.7095 -104.4431 -0.2720 0.8735 3.1982

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1946.51346116 Eh

Energy Value Units
HF -1946.5134612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 0.8479 -4.9426 5.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4862 -85.3430 -103.5432 -0.3743 1.0997 3.3082

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