GENERAL INFO

Title: triforine_RR_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431750
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl6N4O2
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: -3520.56318254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -1.3255 7.7357 7.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8344 -171.8255 -183.5934 2.5904 -0.9851 -0.9117

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Energies

Energy Value Units
SCF Done: -3520.56318254 Eh
Zero-point correction 0.257248 Eh
Thermal correction to Energy 0.280851 Eh
Thermal correction to Enthalpy 0.281795 Eh
Thermal correction to Gibbs Free Energy 0.199721 Eh
Sum of electronic and zero-point Energies -3520.305935 Eh
Sum of electronic and thermal Energies -3520.282332 Eh
Sum of electronic and thermal Enthalpies -3520.281388 Eh
Sum of electronic and thermal Free Energies -3520.363462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -1.3255 7.7357 7.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8344 -171.8255 -183.5934 2.5904 -0.9851 -0.9117

JOB |

Energies

Energy Value Units
SCF Done: -3520.56318254 Eh

Energy Value Units
HF -3520.5631825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -1.3255 7.7357 7.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8344 -171.8255 -183.5934 2.5904 -0.9851 -0.9117

JOB |

Energies

Energy Value Units
SCF Done: -3520.56318254 Eh

Energy Value Units
HF -3520.5631825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -1.3255 7.7357 7.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8344 -171.8255 -183.5934 2.5904 -0.9851 -0.9117

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63886262 Eh

Energy Value Units
HF -3520.6388626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 -1.3017 7.7682 7.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0471 -171.2766 -182.7270 2.0391 -1.0156 -0.8187

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