GENERAL INFO

Title: triforine_RS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431736
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: -3520.56357358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 -0.0659 -0.0123 0.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0766 -195.9989 -159.6539 -6.6044 -31.5184 -23.7878

JOB |

Energies

Energy Value Units
SCF Done: -3520.56357358 Eh
Zero-point correction 0.257152 Eh
Thermal correction to Energy 0.280824 Eh
Thermal correction to Enthalpy 0.281768 Eh
Thermal correction to Gibbs Free Energy 0.199652 Eh
Sum of electronic and zero-point Energies -3520.306421 Eh
Sum of electronic and thermal Energies -3520.282749 Eh
Sum of electronic and thermal Enthalpies -3520.281805 Eh
Sum of electronic and thermal Free Energies -3520.363922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 -0.0659 -0.0123 0.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0766 -195.9989 -159.6539 -6.6044 -31.5184 -23.7878

JOB |

Energies

Energy Value Units
SCF Done: -3520.56357358 Eh

Energy Value Units
HF -3520.5635736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 -0.0659 -0.0123 0.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0766 -195.9989 -159.6539 -6.6044 -31.5184 -23.7878

JOB |

Energies

Energy Value Units
SCF Done: -3520.56357358 Eh

Energy Value Units
HF -3520.5635736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0697 -0.0659 -0.0123 0.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0766 -195.9989 -159.6539 -6.6044 -31.5184 -23.7878

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63891783 Eh

Energy Value Units
HF -3520.6389178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 -0.0664 -0.0098 0.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4367 -195.0967 -159.2068 -7.2890 -31.3768 -23.4398

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