GENERAL INFO

Title: triforine_RS_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431747
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: -3520.53434634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0003 0.0031 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2347 -188.2411 -164.7214 8.0368 -14.3369 -17.5246

JOB |

Energies

Energy Value Units
SCF Done: -3520.53434634 Eh
Zero-point correction 0.256203 Eh
Thermal correction to Energy 0.280093 Eh
Thermal correction to Enthalpy 0.281037 Eh
Thermal correction to Gibbs Free Energy 0.198621 Eh
Sum of electronic and zero-point Energies -3520.278144 Eh
Sum of electronic and thermal Energies -3520.254253 Eh
Sum of electronic and thermal Enthalpies -3520.253309 Eh
Sum of electronic and thermal Free Energies -3520.335726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0003 0.0031 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2347 -188.2411 -164.7214 8.0368 -14.3369 -17.5246

JOB |

Energies

Energy Value Units
SCF Done: -3520.53434634 Eh

Energy Value Units
HF -3520.5343463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0003 0.0031 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2347 -188.2411 -164.7214 8.0368 -14.3369 -17.5246

JOB |

Energies

Energy Value Units
SCF Done: -3520.53434634 Eh

Energy Value Units
HF -3520.5343463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 0.0003 0.0031 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2347 -188.2411 -164.7214 8.0368 -14.3369 -17.5246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.61211786 Eh

Energy Value Units
HF -3520.6121179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 0.0003 0.0031 0.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7430 -187.1005 -164.3754 7.1093 -14.2285 -17.0432

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