GENERAL INFO

Title: triforine_RR_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431749
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: -3520.56345331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0014 8.3902 8.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8668 -187.6623 -168.0990 -2.7371 -0.0108 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -3520.56345331 Eh
Zero-point correction 0.256896 Eh
Thermal correction to Energy 0.280556 Eh
Thermal correction to Enthalpy 0.281501 Eh
Thermal correction to Gibbs Free Energy 0.200256 Eh
Sum of electronic and zero-point Energies -3520.306557 Eh
Sum of electronic and thermal Energies -3520.282897 Eh
Sum of electronic and thermal Enthalpies -3520.281953 Eh
Sum of electronic and thermal Free Energies -3520.363197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0014 8.3902 8.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8668 -187.6623 -168.0990 -2.7371 -0.0108 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -3520.56345331 Eh

Energy Value Units
HF -3520.5634533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0014 8.3902 8.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8668 -187.6623 -168.0990 -2.7371 -0.0108 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -3520.56345331 Eh

Energy Value Units
HF -3520.5634533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0014 8.3902 8.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8668 -187.6623 -168.0990 -2.7371 -0.0108 -0.0053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63881885 Eh

Energy Value Units
HF -3520.6388189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0014 8.3796 8.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2541 -186.8828 -167.5225 -3.4242 -0.0107 -0.0050

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