GENERAL INFO

Title: 20_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305469
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C3H5N2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -226.429472351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.1209 -0.0001 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0508 -16.6965 -30.1903 0.0056 0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -226.429472351 Eh
Zero-point correction 0.085799 Eh
Thermal correction to Energy 0.089524 Eh
Thermal correction to Enthalpy 0.090468 Eh
Thermal correction to Gibbs Free Energy 0.059493 Eh
Sum of electronic and zero-point Energies -226.343674 Eh
Sum of electronic and thermal Energies -226.339948 Eh
Sum of electronic and thermal Enthalpies -226.339004 Eh
Sum of electronic and thermal Free Energies -226.369979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.1209 -0.0001 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0508 -16.6965 -30.1903 0.0056 0.0011 0.0005

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