GENERAL INFO

Title: Chlormephos_CONF132_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388671
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: -1946.43527614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -1.6239 -1.2777 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504

JOB |

Energies

Energy Value Units
SCF Done: -1946.43527614 Eh
Zero-point correction 0.176020 Eh
Thermal correction to Energy 0.191245 Eh
Thermal correction to Enthalpy 0.192190 Eh
Thermal correction to Gibbs Free Energy 0.130782 Eh
Sum of electronic and zero-point Energies -1946.259257 Eh
Sum of electronic and thermal Energies -1946.244031 Eh
Sum of electronic and thermal Enthalpies -1946.243087 Eh
Sum of electronic and thermal Free Energies -1946.304494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -1.6239 -1.2777 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2417 -85.4529 -102.8901 6.9124 4.3104 -0.9504

JOB |

Energies

Energy Value Units
SCF Done: -1946.43527614 Eh

Energy Value Units
HF -1946.4352761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -1.6239 -1.2777 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504

JOB |

Energies

Energy Value Units
SCF Done: -1946.43527614 Eh

Energy Value Units
HF -1946.4352761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 -1.6239 -1.2777 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2417 -85.4529 -102.8901 6.9125 4.3104 -0.9504

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.50614282 Eh

Energy Value Units
HF -1946.5061428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2337 -1.5699 -1.3851 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6122 -85.3563 -101.6319 6.6550 4.2468 -0.9355

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