GENERAL INFO

Title: Acephate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388852
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: -1178.71908163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -4.0796 -4.8756 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7069 -62.9880 -84.8891 7.5134 3.6035 1.0040

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Energies

Energy Value Units
SCF Done: -1178.71908163 Eh
Zero-point correction 0.150791 Eh
Thermal correction to Energy 0.164480 Eh
Thermal correction to Enthalpy 0.165424 Eh
Thermal correction to Gibbs Free Energy 0.109225 Eh
Sum of electronic and zero-point Energies -1178.568291 Eh
Sum of electronic and thermal Energies -1178.554602 Eh
Sum of electronic and thermal Enthalpies -1178.553657 Eh
Sum of electronic and thermal Free Energies -1178.609857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -4.0796 -4.8756 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7069 -62.9880 -84.8891 7.5134 3.6035 1.0040

JOB |

Energies

Energy Value Units
SCF Done: -1178.71908163 Eh

Energy Value Units
HF -1178.7190816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -4.0796 -4.8756 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7069 -62.9880 -84.8891 7.5134 3.6035 1.0040

JOB |

Energies

Energy Value Units
SCF Done: -1178.71908163 Eh

Energy Value Units
HF -1178.7190816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7698 -4.0796 -4.8756 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7069 -62.9880 -84.8891 7.5134 3.6035 1.0040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1178.78636196 Eh

Energy Value Units
HF -1178.786362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7381 -4.0962 -4.9287 6.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7812 -62.3002 -83.9390 7.4966 3.4399 1.2086

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