GENERAL INFO

Title: Malathion_CONF537_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388281
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: -1982.04051185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 0.5295 1.7356 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7881 -133.4379 -140.0096 -4.8834 -13.2306 2.0620

JOB |

Energies

Energy Value Units
SCF Done: -1982.04051185 Eh
Zero-point correction 0.299399 Eh
Thermal correction to Energy 0.323433 Eh
Thermal correction to Enthalpy 0.324377 Eh
Thermal correction to Gibbs Free Energy 0.242827 Eh
Sum of electronic and zero-point Energies -1981.741113 Eh
Sum of electronic and thermal Energies -1981.717079 Eh
Sum of electronic and thermal Enthalpies -1981.716135 Eh
Sum of electronic and thermal Free Energies -1981.797685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 0.5295 1.7356 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7881 -133.4379 -140.0096 -4.8834 -13.2306 2.0620

JOB |

Energies

Energy Value Units
SCF Done: -1982.04051185 Eh

Energy Value Units
HF -1982.0405119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 0.5295 1.7356 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7881 -133.4379 -140.0096 -4.8834 -13.2306 2.0620

JOB |

Energies

Energy Value Units
SCF Done: -1982.04051185 Eh

Energy Value Units
HF -1982.0405119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 0.5295 1.7356 3.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7881 -133.4379 -140.0096 -4.8834 -13.2306 2.0620

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1982.13978981 Eh

Energy Value Units
HF -1982.1397898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9765 0.5816 1.5800 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2981 -133.0916 -138.9713 -5.3253 -12.7617 2.1481

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