GENERAL INFO

Title: Methamidophos_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388252
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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: -1025.99467217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -0.1015 -2.0519 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653

JOB |

Energies

Energy Value Units
SCF Done: -1025.99467217 Eh
Zero-point correction 0.113631 Eh
Thermal correction to Energy 0.123921 Eh
Thermal correction to Enthalpy 0.124865 Eh
Thermal correction to Gibbs Free Energy 0.077705 Eh
Sum of electronic and zero-point Energies -1025.881042 Eh
Sum of electronic and thermal Energies -1025.870751 Eh
Sum of electronic and thermal Enthalpies -1025.869807 Eh
Sum of electronic and thermal Free Energies -1025.916968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -0.1015 -2.0519 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653

JOB |

Energies

Energy Value Units
SCF Done: -1025.99467217 Eh

Energy Value Units
HF -1025.9946722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -0.1015 -2.0519 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653

JOB |

Energies

Energy Value Units
SCF Done: -1025.99467217 Eh

Energy Value Units
HF -1025.9946722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -0.1015 -2.0519 2.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0192 -52.5565 -62.5324 0.7563 1.3800 -5.4653

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.05434011 Eh

Energy Value Units
HF -1026.0543401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0664 -0.0714 -2.1172 2.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7514 -52.2863 -61.7056 0.7326 1.5413 -5.2979

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