GENERAL INFO

Title: Methamidophos_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388249
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: -1025.99415827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 1.3921 3.3542 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197

JOB |

Energies

Energy Value Units
SCF Done: -1025.99415827 Eh
Zero-point correction 0.113804 Eh
Thermal correction to Energy 0.124013 Eh
Thermal correction to Enthalpy 0.124958 Eh
Thermal correction to Gibbs Free Energy 0.078163 Eh
Sum of electronic and zero-point Energies -1025.880354 Eh
Sum of electronic and thermal Energies -1025.870145 Eh
Sum of electronic and thermal Enthalpies -1025.869201 Eh
Sum of electronic and thermal Free Energies -1025.915996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 1.3921 3.3542 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2145 -51.3201 -61.4813 -3.4771 -2.3182 -5.8197

JOB |

Energies

Energy Value Units
SCF Done: -1025.99415827 Eh

Energy Value Units
HF -1025.9941583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 1.3921 3.3542 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197

JOB |

Energies

Energy Value Units
SCF Done: -1025.99415827 Eh

Energy Value Units
HF -1025.9941583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 1.3921 3.3542 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2145 -51.3201 -61.4813 -3.4771 -2.3181 -5.8197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.05370650 Eh

Energy Value Units
HF -1026.0537065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0855 1.3886 3.3551 3.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8984 -51.2193 -60.4721 -3.3755 -2.3435 -5.5856

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