GENERAL INFO

Title: Temephos_CONF736_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387823
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20O6P2S3
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: -2950.97896835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6046 1.2549 5.5578 10.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2059 -205.1656 -179.8064 -0.8072 20.9826 -9.1851

JOB |

Energies

Energy Value Units
SCF Done: -2950.97896835 Eh
Zero-point correction 0.347461 Eh
Thermal correction to Energy 0.377254 Eh
Thermal correction to Enthalpy 0.378198 Eh
Thermal correction to Gibbs Free Energy 0.281270 Eh
Sum of electronic and zero-point Energies -2950.631508 Eh
Sum of electronic and thermal Energies -2950.601715 Eh
Sum of electronic and thermal Enthalpies -2950.600770 Eh
Sum of electronic and thermal Free Energies -2950.697699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6046 1.2549 5.5578 10.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2059 -205.1656 -179.8064 -0.8072 20.9826 -9.1851

JOB |

Energies

Energy Value Units
SCF Done: -2950.97896835 Eh

Energy Value Units
HF -2950.9789684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6046 1.2549 5.5578 10.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2059 -205.1656 -179.8064 -0.8072 20.9826 -9.1851

JOB |

Energies

Energy Value Units
SCF Done: -2950.97896835 Eh

Energy Value Units
HF -2950.9789684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6046 1.2549 5.5578 10.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2059 -205.1656 -179.8064 -0.8072 20.9826 -9.1850

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.14090531 Eh

Energy Value Units
HF -2951.1409053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6305 1.2480 5.6320 10.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2374 -204.3106 -179.1417 0.6080 19.5278 -9.4806

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