GENERAL INFO

Title: 000256252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163021
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: -466.630541937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0143 -1.4328 -0.0012 8.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2419 -57.7036 -60.2081 10.5712 0.0042 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -466.630543603 Eh
Zero-point correction 0.106916 Eh
Thermal correction to Energy 0.114403 Eh
Thermal correction to Enthalpy 0.115347 Eh
Thermal correction to Gibbs Free Energy 0.075064 Eh
Sum of electronic and zero-point Energies -466.523628 Eh
Sum of electronic and thermal Energies -466.516141 Eh
Sum of electronic and thermal Enthalpies -466.515197 Eh
Sum of electronic and thermal Free Energies -466.555480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9699 1.6629 0.0012 8.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0557 -58.3248 -60.2081 -10.5325 -0.0025 0.0002

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