GENERAL INFO

Title: Chlormephos_CONF94_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388670
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

JOB |

Energies

Energy Value Units
SCF Done: -1946.43626039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -0.6342 -1.3716 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -1946.43626039 Eh
Zero-point correction 0.176031 Eh
Thermal correction to Energy 0.191206 Eh
Thermal correction to Enthalpy 0.192150 Eh
Thermal correction to Gibbs Free Energy 0.131328 Eh
Sum of electronic and zero-point Energies -1946.260229 Eh
Sum of electronic and thermal Energies -1946.245055 Eh
Sum of electronic and thermal Enthalpies -1946.244111 Eh
Sum of electronic and thermal Free Energies -1946.304932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -0.6342 -1.3716 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -1946.43626039 Eh

Energy Value Units
HF -1946.4362604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -0.6342 -1.3716 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185

JOB |

Energies

Energy Value Units
SCF Done: -1946.43626039 Eh

Energy Value Units
HF -1946.4362604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0792 -0.6342 -1.3716 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1533 -90.4838 -102.9533 -5.9721 -1.2715 2.8185

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.50694324 Eh

Energy Value Units
HF -1946.5069432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1272 -0.4366 -1.4619 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5180 -89.8763 -101.9652 -5.4912 -1.4196 2.6194

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