GENERAL INFO

Title: triforine_RS_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431739
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: -3520.56241891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -0.6489 8.3032 8.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1778 -194.7275 -158.9152 -3.7027 0.0565 22.7753

JOB |

Energies

Energy Value Units
SCF Done: -3520.56241891 Eh
Zero-point correction 0.257237 Eh
Thermal correction to Energy 0.280805 Eh
Thermal correction to Enthalpy 0.281749 Eh
Thermal correction to Gibbs Free Energy 0.201109 Eh
Sum of electronic and zero-point Energies -3520.305182 Eh
Sum of electronic and thermal Energies -3520.281614 Eh
Sum of electronic and thermal Enthalpies -3520.280670 Eh
Sum of electronic and thermal Free Energies -3520.361310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -0.6489 8.3032 8.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1778 -194.7275 -158.9152 -3.7027 0.0565 22.7753

JOB |

Energies

Energy Value Units
SCF Done: -3520.56241891 Eh

Energy Value Units
HF -3520.5624189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -0.6489 8.3032 8.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1778 -194.7275 -158.9152 -3.7027 0.0565 22.7753

JOB |

Energies

Energy Value Units
SCF Done: -3520.56241891 Eh

Energy Value Units
HF -3520.5624189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3935 -0.6489 8.3032 8.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1778 -194.7275 -158.9152 -3.7027 0.0565 22.7753

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.63777519 Eh

Energy Value Units
HF -3520.6377752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3658 -0.8320 8.2645 8.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6299 -193.7033 -158.4428 -3.6795 0.0243 22.4179

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