GENERAL INFO

Title: Temephos_CONF496_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387824
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: -2950.97872236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0827 1.3314 1.7502 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6015 -204.6194 -177.8665 24.2512 -16.3259 12.8273

JOB |

Energies

Energy Value Units
SCF Done: -2950.97872236 Eh
Zero-point correction 0.347345 Eh
Thermal correction to Energy 0.378138 Eh
Thermal correction to Enthalpy 0.379082 Eh
Thermal correction to Gibbs Free Energy 0.277751 Eh
Sum of electronic and zero-point Energies -2950.631377 Eh
Sum of electronic and thermal Energies -2950.600584 Eh
Sum of electronic and thermal Enthalpies -2950.599640 Eh
Sum of electronic and thermal Free Energies -2950.700971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0827 1.3314 1.7502 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6015 -204.6194 -177.8665 24.2512 -16.3259 12.8273

JOB |

Energies

Energy Value Units
SCF Done: -2950.97872236 Eh

Energy Value Units
HF -2950.9787224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0827 1.3314 1.7502 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6015 -204.6194 -177.8665 24.2512 -16.3259 12.8273

JOB |

Energies

Energy Value Units
SCF Done: -2950.97872236 Eh

Energy Value Units
HF -2950.9787224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0827 1.3314 1.7502 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6015 -204.6194 -177.8665 24.2512 -16.3259 12.8273

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2951.14028510 Eh

Energy Value Units
HF -2951.1402851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3204 1.0025 2.0721 4.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9041 -203.2618 -177.1634 24.7068 -16.1535 11.8206

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