GENERAL INFO

Title: triforine_RR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431757
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

JOB |

Energies

Energy Value Units
SCF Done: -3520.53500109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 -0.4823 -0.2497 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123

JOB |

Energies

Energy Value Units
SCF Done: -3520.53500109 Eh
Zero-point correction 0.257362 Eh
Thermal correction to Energy 0.280750 Eh
Thermal correction to Enthalpy 0.281694 Eh
Thermal correction to Gibbs Free Energy 0.202365 Eh
Sum of electronic and zero-point Energies -3520.277639 Eh
Sum of electronic and thermal Energies -3520.254251 Eh
Sum of electronic and thermal Enthalpies -3520.253307 Eh
Sum of electronic and thermal Free Energies -3520.332636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 -0.4823 -0.2497 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123

JOB |

Energies

Energy Value Units
SCF Done: -3520.53500109 Eh

Energy Value Units
HF -3520.5350011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 -0.4823 -0.2497 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123

JOB |

Energies

Energy Value Units
SCF Done: -3520.53500109 Eh

Energy Value Units
HF -3520.5350011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 -0.4823 -0.2497 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1006 -178.7194 -167.0775 2.7697 8.6987 0.4123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.61210879 Eh

Energy Value Units
HF -3520.6121088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 -0.5907 -0.2339 1.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9286 -177.7444 -166.6663 2.6867 8.7889 0.3625

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