GENERAL INFO

Title: triforine_RR_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214165
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

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Energies

Energy Value Units
SCF Done: -3520.53107749 Eh

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Energies

Energy Value Units
SCF Done: -3520.53107749 Eh
Zero-point correction 0.256258 Eh
Thermal correction to Energy 0.280004 Eh
Thermal correction to Enthalpy 0.280949 Eh
Thermal correction to Gibbs Free Energy 0.199863 Eh
Sum of electronic and zero-point Energies -3520.274820 Eh
Sum of electronic and thermal Energies -3520.251073 Eh
Sum of electronic and thermal Enthalpies -3520.250129 Eh
Sum of electronic and thermal Free Energies -3520.331214 Eh

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -3520.53107749 Eh

Energy Value Units
HF -3520.5310775 Eh

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Energies

Energy Value Units
SCF Done: -3520.53107749 Eh

Energy Value Units
HF -3520.5310775 Eh

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3520.60846938 Eh

Energy Value Units
HF -3520.6084694 Eh

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