GENERAL INFO

Title: Ethoprophos_CONF831_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388446
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.81459058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.2679 0.0952 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0713 -91.7711 -113.1329 -1.1337 -5.6939 -2.0889

JOB |

Energies

Energy Value Units
SCF Done: -1604.81459058 Eh
Zero-point correction 0.268114 Eh
Thermal correction to Energy 0.286658 Eh
Thermal correction to Enthalpy 0.287602 Eh
Thermal correction to Gibbs Free Energy 0.218942 Eh
Sum of electronic and zero-point Energies -1604.546476 Eh
Sum of electronic and thermal Energies -1604.527933 Eh
Sum of electronic and thermal Enthalpies -1604.526989 Eh
Sum of electronic and thermal Free Energies -1604.595648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.2679 0.0952 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0713 -91.7711 -113.1329 -1.1338 -5.6939 -2.0889

JOB |

Energies

Energy Value Units
SCF Done: -1604.81459058 Eh

Energy Value Units
HF -1604.8145906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.2679 0.0952 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0713 -91.7711 -113.1329 -1.1337 -5.6940 -2.0889

JOB |

Energies

Energy Value Units
SCF Done: -1604.81459058 Eh

Energy Value Units
HF -1604.8145906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.2679 0.0952 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0713 -91.7711 -113.1329 -1.1337 -5.6940 -2.0889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.88594979 Eh

Energy Value Units
HF -1604.8859498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 0.2812 -0.0385 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5937 -91.5083 -112.0185 -1.0818 -5.4254 -2.1911

Report data Creative Commons License
This HTML file Creative Commons License