GENERAL INFO

Title: Methamidophos_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388242
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1026.01080015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0514 -3.9640 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856

JOB |

Energies

Energy Value Units
SCF Done: -1026.01080015 Eh
Zero-point correction 0.112920 Eh
Thermal correction to Energy 0.123327 Eh
Thermal correction to Enthalpy 0.124272 Eh
Thermal correction to Gibbs Free Energy 0.076437 Eh
Sum of electronic and zero-point Energies -1025.897880 Eh
Sum of electronic and thermal Energies -1025.887473 Eh
Sum of electronic and thermal Enthalpies -1025.886529 Eh
Sum of electronic and thermal Free Energies -1025.934364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0514 -3.9640 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856

JOB |

Energies

Energy Value Units
SCF Done: -1026.01080015 Eh

Energy Value Units
HF -1026.0108001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0514 -3.9640 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856

JOB |

Energies

Energy Value Units
SCF Done: -1026.01080015 Eh

Energy Value Units
HF -1026.0108001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.0514 -3.9640 4.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.06828830 Eh

Energy Value Units
HF -1026.0682883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6465 -0.0230 -4.0335 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5403 -46.1146 -65.7375 -2.3997 4.8202 -3.2642

Report data Creative Commons License
This HTML file Creative Commons License