GENERAL INFO

Title: Parathion-methyl_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388109
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: -1481.54126730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9632 0.3450 -1.7513 6.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6377 -95.3945 -112.4624 -1.8361 -0.2775 4.0089

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126730 Eh
Zero-point correction 0.185757 Eh
Thermal correction to Energy 0.202570 Eh
Thermal correction to Enthalpy 0.203514 Eh
Thermal correction to Gibbs Free Energy 0.137390 Eh
Sum of electronic and zero-point Energies -1481.355510 Eh
Sum of electronic and thermal Energies -1481.338697 Eh
Sum of electronic and thermal Enthalpies -1481.337753 Eh
Sum of electronic and thermal Free Energies -1481.403878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9632 0.3450 -1.7513 6.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6377 -95.3945 -112.4624 -1.8361 -0.2775 4.0089

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126730 Eh

Energy Value Units
HF -1481.5412673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9632 0.3450 -1.7513 6.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6377 -95.3945 -112.4624 -1.8361 -0.2775 4.0089

JOB |

Energies

Energy Value Units
SCF Done: -1481.54126730 Eh

Energy Value Units
HF -1481.5412673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9632 0.3450 -1.7513 6.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6377 -95.3945 -112.4624 -1.8361 -0.2775 4.0089

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1481.63537614 Eh

Energy Value Units
HF -1481.6353761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8073 0.4075 -1.8891 6.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1904 -95.1915 -111.4740 -1.9862 0.2808 3.7703

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