GENERAL INFO

Title: Temephos_CONF243_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387827
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: -2950.97863875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9862 -4.8014 5.4941 8.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391

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Energies

Energy Value Units
SCF Done: -2950.97863875 Eh
Zero-point correction 0.347622 Eh
Thermal correction to Energy 0.378220 Eh
Thermal correction to Enthalpy 0.379164 Eh
Thermal correction to Gibbs Free Energy 0.279586 Eh
Sum of electronic and zero-point Energies -2950.631017 Eh
Sum of electronic and thermal Energies -2950.600419 Eh
Sum of electronic and thermal Enthalpies -2950.599474 Eh
Sum of electronic and thermal Free Energies -2950.699053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9862 -4.8014 5.4941 8.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391

JOB |

Energies

Energy Value Units
SCF Done: -2950.97863875 Eh

Energy Value Units
HF -2950.9786388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9862 -4.8014 5.4941 8.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391

JOB |

Energies

Energy Value Units
SCF Done: -2950.97863875 Eh

Energy Value Units
HF -2950.9786388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9862 -4.8014 5.4941 8.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.14033739 Eh

Energy Value Units
HF -2951.1403374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9207 -4.7627 5.8382 8.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3395 -178.9783 -191.4309 -16.5107 31.9684 -4.8818

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