GENERAL INFO

Title: Chlormephos_CONF113_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388673
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: -1946.43673756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -1.7064 1.4554 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205

JOB |

Energies

Energy Value Units
SCF Done: -1946.43673756 Eh
Zero-point correction 0.176210 Eh
Thermal correction to Energy 0.191264 Eh
Thermal correction to Enthalpy 0.192208 Eh
Thermal correction to Gibbs Free Energy 0.132142 Eh
Sum of electronic and zero-point Energies -1946.260528 Eh
Sum of electronic and thermal Energies -1946.245474 Eh
Sum of electronic and thermal Enthalpies -1946.244529 Eh
Sum of electronic and thermal Free Energies -1946.304595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -1.7064 1.4554 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205

JOB |

Energies

Energy Value Units
SCF Done: -1946.43673756 Eh

Energy Value Units
HF -1946.4367376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -1.7064 1.4554 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205

JOB |

Energies

Energy Value Units
SCF Done: -1946.43673756 Eh

Energy Value Units
HF -1946.4367376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4431 -1.7064 1.4554 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5371 -92.7652 -100.6318 -9.8971 5.7079 0.4205

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.50718271 Eh

Energy Value Units
HF -1946.5071827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3359 -1.7044 1.5079 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1953 -92.4574 -99.3758 -9.5444 5.4158 0.5245

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