GENERAL INFO

Title: Parathion_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388093
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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: -1560.20763563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8009 0.5093 -1.4369 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2003 -107.4410 -125.5968 1.5806 -1.0202 0.3251

JOB |

Energies

Energy Value Units
SCF Done: -1560.20763563 Eh
Zero-point correction 0.242523 Eh
Thermal correction to Energy 0.261762 Eh
Thermal correction to Enthalpy 0.262706 Eh
Thermal correction to Gibbs Free Energy 0.189883 Eh
Sum of electronic and zero-point Energies -1559.965113 Eh
Sum of electronic and thermal Energies -1559.945873 Eh
Sum of electronic and thermal Enthalpies -1559.944929 Eh
Sum of electronic and thermal Free Energies -1560.017752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8009 0.5093 -1.4369 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2003 -107.4410 -125.5968 1.5806 -1.0202 0.3251

JOB |

Energies

Energy Value Units
SCF Done: -1560.20763563 Eh

Energy Value Units
HF -1560.2076356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8009 0.5093 -1.4369 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2003 -107.4410 -125.5968 1.5806 -1.0202 0.3251

JOB |

Energies

Energy Value Units
SCF Done: -1560.20763563 Eh

Energy Value Units
HF -1560.2076356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8009 0.5093 -1.4369 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2003 -107.4410 -125.5968 1.5806 -1.0202 0.3251

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.30556220 Eh

Energy Value Units
HF -1560.3055622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6864 0.5081 -1.5928 5.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5767 -107.2110 -124.5476 1.5022 -0.5147 0.2730

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