GENERAL INFO

Title: Acephate_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308627
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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: -1178.71908155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -4.0782 -4.8748 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7121 -62.9844 -84.8901 7.5116 3.6118 1.0012

JOB |

Energies

Energy Value Units
SCF Done: -1178.71908155 Eh
Zero-point correction 0.150794 Eh
Thermal correction to Energy 0.164481 Eh
Thermal correction to Enthalpy 0.165425 Eh
Thermal correction to Gibbs Free Energy 0.109239 Eh
Sum of electronic and zero-point Energies -1178.568288 Eh
Sum of electronic and thermal Energies -1178.554601 Eh
Sum of electronic and thermal Enthalpies -1178.553656 Eh
Sum of electronic and thermal Free Energies -1178.609843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -4.0782 -4.8748 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7121 -62.9844 -84.8901 7.5116 3.6118 1.0012

JOB |

Energies

Energy Value Units
SCF Done: -1178.71908155 Eh

Energy Value Units
HF -1178.7190815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -4.0782 -4.8748 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7121 -62.9844 -84.8901 7.5116 3.6118 1.0012

JOB |

Energies

Energy Value Units
SCF Done: -1178.71908155 Eh

Energy Value Units
HF -1178.7190815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -4.0782 -4.8748 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7121 -62.9844 -84.8901 7.5116 3.6118 1.0012

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.78636077 Eh

Energy Value Units
HF -1178.7863608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7351 -4.0948 -4.9280 6.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7862 -62.2971 -83.9398 7.4946 3.4480 1.2062

Report data Creative Commons License
This HTML file Creative Commons License