GENERAL INFO

Title: Chlormephos_CONF124_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388672
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: -1946.43714204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.7069 -2.5841 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1737 -91.4089 -97.8962 -1.8970 8.4404 5.3466

JOB |

Energies

Energy Value Units
SCF Done: -1946.43714204 Eh
Zero-point correction 0.176041 Eh
Thermal correction to Energy 0.191190 Eh
Thermal correction to Enthalpy 0.192134 Eh
Thermal correction to Gibbs Free Energy 0.131146 Eh
Sum of electronic and zero-point Energies -1946.261101 Eh
Sum of electronic and thermal Energies -1946.245952 Eh
Sum of electronic and thermal Enthalpies -1946.245008 Eh
Sum of electronic and thermal Free Energies -1946.305996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.7069 -2.5841 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1736 -91.4089 -97.8962 -1.8970 8.4404 5.3466

JOB |

Energies

Energy Value Units
SCF Done: -1946.43714204 Eh

Energy Value Units
HF -1946.437142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.7069 -2.5841 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1737 -91.4089 -97.8962 -1.8970 8.4404 5.3466

JOB |

Energies

Energy Value Units
SCF Done: -1946.43714204 Eh

Energy Value Units
HF -1946.437142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.7069 -2.5841 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1737 -91.4089 -97.8962 -1.8970 8.4404 5.3466

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1946.50644735 Eh

Energy Value Units
HF -1946.5064474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1081 0.6671 -2.6002 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5978 -90.8817 -97.2042 -1.8233 8.1805 5.0739

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