GENERAL INFO

Title: SIA_C_Se
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486413
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H4N2Se
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: -2627.35583274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 0.9279 0.0001 1.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8531 -48.8250 -47.6635 3.2661 -0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -2627.35583274 Eh
Zero-point correction 0.069740 Eh
Thermal correction to Energy 0.075422 Eh
Thermal correction to Enthalpy 0.076367 Eh
Thermal correction to Gibbs Free Energy 0.039275 Eh
Sum of electronic and zero-point Energies -2627.286092 Eh
Sum of electronic and thermal Energies -2627.280410 Eh
Sum of electronic and thermal Enthalpies -2627.279466 Eh
Sum of electronic and thermal Free Energies -2627.316558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 0.9279 0.0001 1.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8531 -48.8250 -47.6635 3.2661 -0.0000 0.0014

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