GENERAL INFO

Title: Malathion_CONF630_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388280
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19O6PS2
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: -1982.03944905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -0.3002 -0.2944 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8841 -118.6002 -148.5383 -4.9329 3.5975 1.4191

JOB |

Energies

Energy Value Units
SCF Done: -1982.03944905 Eh
Zero-point correction 0.298870 Eh
Thermal correction to Energy 0.323282 Eh
Thermal correction to Enthalpy 0.324226 Eh
Thermal correction to Gibbs Free Energy 0.240199 Eh
Sum of electronic and zero-point Energies -1981.740580 Eh
Sum of electronic and thermal Energies -1981.716167 Eh
Sum of electronic and thermal Enthalpies -1981.715223 Eh
Sum of electronic and thermal Free Energies -1981.799250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -0.3002 -0.2944 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8841 -118.6002 -148.5383 -4.9329 3.5975 1.4191

JOB |

Energies

Energy Value Units
SCF Done: -1982.03944905 Eh

Energy Value Units
HF -1982.039449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -0.3002 -0.2944 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8841 -118.6002 -148.5383 -4.9329 3.5975 1.4191

JOB |

Energies

Energy Value Units
SCF Done: -1982.03944905 Eh

Energy Value Units
HF -1982.039449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -0.3002 -0.2944 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8841 -118.6002 -148.5383 -4.9329 3.5975 1.4191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1982.13898157 Eh

Energy Value Units
HF -1982.1389816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 -0.3127 -0.4705 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8041 -118.6294 -147.3201 -5.0913 3.9370 1.6174

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