GENERAL INFO

Title: 000253208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158467
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: -521.985743022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0571 4.3406 0.0015 4.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0231 -48.9852 -67.4645 8.7486 -0.0047 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -521.985746983 Eh
Zero-point correction 0.125345 Eh
Thermal correction to Energy 0.134331 Eh
Thermal correction to Enthalpy 0.135275 Eh
Thermal correction to Gibbs Free Energy 0.091819 Eh
Sum of electronic and zero-point Energies -521.860402 Eh
Sum of electronic and thermal Energies -521.851416 Eh
Sum of electronic and thermal Enthalpies -521.850472 Eh
Sum of electronic and thermal Free Energies -521.893928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9364 4.3682 0.0015 4.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5940 -49.9198 -67.4648 9.1782 -0.0048 0.0036

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