GENERAL INFO

Title: triforine_RS_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214146
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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: -3520.53134311 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3520.53134311 Eh
Zero-point correction 0.256248 Eh
Thermal correction to Energy 0.280076 Eh
Thermal correction to Enthalpy 0.281020 Eh
Thermal correction to Gibbs Free Energy 0.198807 Eh
Sum of electronic and zero-point Energies -3520.275095 Eh
Sum of electronic and thermal Energies -3520.251267 Eh
Sum of electronic and thermal Enthalpies -3520.250323 Eh
Sum of electronic and thermal Free Energies -3520.332536 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -3520.53134311 Eh

Energy Value Units
HF -3520.5313431 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3520.53134311 Eh

Energy Value Units
HF -3520.5313431 Eh

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.60865612 Eh

Energy Value Units
HF -3520.6086561 Eh

Report data Creative Commons License
This HTML file Creative Commons License