GENERAL INFO

Title: I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215622
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula: NO
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -129.738049405 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -129.738049405 Eh
Zero-point correction 0.004898 Eh
Thermal correction to Energy 0.007259 Eh
Thermal correction to Enthalpy 0.008203 Eh
Thermal correction to Gibbs Free Energy -0.015073 Eh
Sum of electronic and zero-point Energies -129.733151 Eh
Sum of electronic and thermal Energies -129.730791 Eh
Sum of electronic and thermal Enthalpies -129.729847 Eh
Sum of electronic and thermal Free Energies -129.753122 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

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