GENERAL INFO

Title: triforine_RR_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431748
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: -3520.56236189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 1.5729 0.0635 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3874 -180.0622 -174.7444 1.0514 36.5642 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -3520.56236189 Eh
Zero-point correction 0.257387 Eh
Thermal correction to Energy 0.280935 Eh
Thermal correction to Enthalpy 0.281879 Eh
Thermal correction to Gibbs Free Energy 0.200857 Eh
Sum of electronic and zero-point Energies -3520.304975 Eh
Sum of electronic and thermal Energies -3520.281427 Eh
Sum of electronic and thermal Enthalpies -3520.280482 Eh
Sum of electronic and thermal Free Energies -3520.361505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 1.5729 0.0635 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3874 -180.0622 -174.7444 1.0514 36.5642 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -3520.56236189 Eh

Energy Value Units
HF -3520.5623619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 1.5729 0.0635 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3874 -180.0622 -174.7444 1.0514 36.5642 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -3520.56236189 Eh

Energy Value Units
HF -3520.5623619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 1.5729 0.0635 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3874 -180.0622 -174.7444 1.0514 36.5642 -0.2994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63778420 Eh

Energy Value Units
HF -3520.6377842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 1.3912 0.0571 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7418 -179.2738 -174.0276 1.0654 36.5645 -0.2639

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