ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 1

JOB |

Energies

Energy Value Units
SCF Done: -12977.0096354 Eh
Zero-point correction 1.041981 Eh
Thermal correction to Energy 1.109487 Eh
Thermal correction to Enthalpy 1.110431 Eh
Thermal correction to Gibbs Free Energy 0.942394 Eh
Sum of electronic and zero-point Energies -12975.967655 Eh
Sum of electronic and thermal Energies -12975.900148 Eh
Sum of electronic and thermal Enthalpies -12975.899204 Eh
Sum of electronic and thermal Free Energies -12976.067241 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

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