GENERAL INFO

Title: triforine_RS_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431737
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: -3520.56154132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 -0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366

JOB |

Energies

Energy Value Units
SCF Done: -3520.56154132 Eh
Zero-point correction 0.257115 Eh
Thermal correction to Energy 0.280640 Eh
Thermal correction to Enthalpy 0.281584 Eh
Thermal correction to Gibbs Free Energy 0.201737 Eh
Sum of electronic and zero-point Energies -3520.304427 Eh
Sum of electronic and thermal Energies -3520.280901 Eh
Sum of electronic and thermal Enthalpies -3520.279957 Eh
Sum of electronic and thermal Free Energies -3520.359804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 -0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366

JOB |

Energies

Energy Value Units
SCF Done: -3520.56154132 Eh

Energy Value Units
HF -3520.5615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 -0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366

JOB |

Energies

Energy Value Units
SCF Done: -3520.56154132 Eh

Energy Value Units
HF -3520.5615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 -0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63703172 Eh

Energy Value Units
HF -3520.6370317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0007 -0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1617 -195.2512 -158.9484 12.3367 32.8118 -23.8554

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