GENERAL INFO

Title: Chlormephos_CONF132_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388660
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: -1946.44640477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -3.9531 -0.8232 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815

JOB |

Energies

Energy Value Units
SCF Done: -1946.44640477 Eh
Zero-point correction 0.175377 Eh
Thermal correction to Energy 0.190757 Eh
Thermal correction to Enthalpy 0.191702 Eh
Thermal correction to Gibbs Free Energy 0.129943 Eh
Sum of electronic and zero-point Energies -1946.271028 Eh
Sum of electronic and thermal Energies -1946.255647 Eh
Sum of electronic and thermal Enthalpies -1946.254703 Eh
Sum of electronic and thermal Free Energies -1946.316462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -3.9531 -0.8232 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815

JOB |

Energies

Energy Value Units
SCF Done: -1946.44640477 Eh

Energy Value Units
HF -1946.4464048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -3.9531 -0.8232 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815

JOB |

Energies

Energy Value Units
SCF Done: -1946.44640477 Eh

Energy Value Units
HF -1946.4464048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -3.9531 -0.8232 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6543 -93.8457 -102.3456 15.9268 2.9942 -5.0815

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.51545019 Eh

Energy Value Units
HF -1946.5154502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 -3.9795 -0.9821 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4376 -93.6169 -101.0209 15.5716 2.9547 -4.9846

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