GENERAL INFO

Title: 000252966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -466.643645007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8006 0.1813 -0.0014 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4272 -55.2513 -60.2465 11.3343 0.0012 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -466.643625035 Eh
Zero-point correction 0.107967 Eh
Thermal correction to Energy 0.115191 Eh
Thermal correction to Enthalpy 0.116136 Eh
Thermal correction to Gibbs Free Energy 0.076303 Eh
Sum of electronic and zero-point Energies -466.535658 Eh
Sum of electronic and thermal Energies -466.528434 Eh
Sum of electronic and thermal Enthalpies -466.527489 Eh
Sum of electronic and thermal Free Energies -466.567322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7945 0.3215 0.0014 5.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2593 -57.1692 -60.2465 -10.7946 -0.0003 -0.0012

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