GENERAL INFO

Title: Parathion-methyl_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388108
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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: -1481.54126758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9623 0.3479 -1.7511 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6389 -95.4137 -112.4427 -1.8338 -0.2788 4.0238

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126758 Eh
Zero-point correction 0.185758 Eh
Thermal correction to Energy 0.202570 Eh
Thermal correction to Enthalpy 0.203514 Eh
Thermal correction to Gibbs Free Energy 0.137399 Eh
Sum of electronic and zero-point Energies -1481.355510 Eh
Sum of electronic and thermal Energies -1481.338698 Eh
Sum of electronic and thermal Enthalpies -1481.337754 Eh
Sum of electronic and thermal Free Energies -1481.403869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9623 0.3479 -1.7511 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6389 -95.4137 -112.4427 -1.8338 -0.2788 4.0238

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126758 Eh

Energy Value Units
HF -1481.5412676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9623 0.3479 -1.7511 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6388 -95.4137 -112.4427 -1.8338 -0.2788 4.0238

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126758 Eh

Energy Value Units
HF -1481.5412676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9623 0.3479 -1.7511 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6388 -95.4137 -112.4427 -1.8338 -0.2788 4.0238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.63537630 Eh

Energy Value Units
HF -1481.6353763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8067 0.4107 -1.8888 6.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1914 -95.2099 -111.4551 -1.9848 0.2789 3.7844

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