GENERAL INFO

Title: Parathion-methyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388112
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: -1481.54105911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -0.8557 -1.7576 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850

JOB |

Energies

Energy Value Units
SCF Done: -1481.54105911 Eh
Zero-point correction 0.185750 Eh
Thermal correction to Energy 0.202564 Eh
Thermal correction to Enthalpy 0.203508 Eh
Thermal correction to Gibbs Free Energy 0.137075 Eh
Sum of electronic and zero-point Energies -1481.355309 Eh
Sum of electronic and thermal Energies -1481.338495 Eh
Sum of electronic and thermal Enthalpies -1481.337551 Eh
Sum of electronic and thermal Free Energies -1481.403984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -0.8557 -1.7576 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850

JOB |

Energies

Energy Value Units
SCF Done: -1481.54105911 Eh

Energy Value Units
HF -1481.5410591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -0.8557 -1.7576 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850

JOB |

Energies

Energy Value Units
SCF Done: -1481.54105911 Eh

Energy Value Units
HF -1481.5410591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4482 -0.8557 -1.7576 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3757 -93.8192 -114.4179 2.5799 -0.7589 -2.0850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.63511583 Eh

Energy Value Units
HF -1481.6351158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2743 -0.8309 -1.9205 6.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9017 -93.6653 -113.3993 2.4266 -1.3172 -1.9926

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