GENERAL INFO

Title: 000254033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6
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: -521.936524410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 -1.0274 0.0374 1.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0922 -64.0366 -63.9194 2.2786 -0.0018 0.2007

JOB |

Energies

Energy Value Units
SCF Done: -521.936542906 Eh
Zero-point correction 0.125656 Eh
Thermal correction to Energy 0.134527 Eh
Thermal correction to Enthalpy 0.135471 Eh
Thermal correction to Gibbs Free Energy 0.091517 Eh
Sum of electronic and zero-point Energies -521.810887 Eh
Sum of electronic and thermal Energies -521.802016 Eh
Sum of electronic and thermal Enthalpies -521.801072 Eh
Sum of electronic and thermal Free Energies -521.845026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0827 -0.9562 0.0173 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0188 -64.5895 -63.8999 -1.8912 0.0823 -0.0394

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