GENERAL INFO

Title: triforine_RR_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431756
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: -3520.53422182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0007 4.3061 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8026 -189.2434 -163.5633 6.6052 0.0024 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -3520.53422182 Eh
Zero-point correction 0.256206 Eh
Thermal correction to Energy 0.280097 Eh
Thermal correction to Enthalpy 0.281042 Eh
Thermal correction to Gibbs Free Energy 0.198703 Eh
Sum of electronic and zero-point Energies -3520.278016 Eh
Sum of electronic and thermal Energies -3520.254124 Eh
Sum of electronic and thermal Enthalpies -3520.253180 Eh
Sum of electronic and thermal Free Energies -3520.335518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0007 4.3061 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8027 -189.2434 -163.5633 6.6052 0.0024 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -3520.53422182 Eh

Energy Value Units
HF -3520.5342218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0007 4.3061 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8027 -189.2434 -163.5633 6.6052 0.0024 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -3520.53422182 Eh

Energy Value Units
HF -3520.5342218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0007 4.3061 4.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8027 -189.2434 -163.5633 6.6052 0.0024 0.0034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.61197725 Eh

Energy Value Units
HF -3520.6119773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0006 4.2503 4.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2963 -188.0837 -163.2347 5.7118 0.0024 0.0034

Report data Creative Commons License
This HTML file Creative Commons License