GENERAL INFO

Title: SIA_C_NH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486418
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H5N3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -281.381416506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3190 -0.7370 0.0013 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4718 -39.2248 -35.6498 1.5570 -0.0053 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -281.381416506 Eh
Zero-point correction 0.087415 Eh
Thermal correction to Energy 0.092587 Eh
Thermal correction to Enthalpy 0.093531 Eh
Thermal correction to Gibbs Free Energy 0.058797 Eh
Sum of electronic and zero-point Energies -281.294001 Eh
Sum of electronic and thermal Energies -281.288829 Eh
Sum of electronic and thermal Enthalpies -281.287885 Eh
Sum of electronic and thermal Free Energies -281.322620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3190 -0.7370 0.0013 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4718 -39.2248 -35.6498 1.5571 -0.0053 -0.0044

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