GENERAL INFO

Title: 000067499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4
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: -411.378536894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -0.3608 -0.0001 1.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8400 -45.1050 -52.8837 0.0087 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -411.378536274 Eh
Zero-point correction 0.092419 Eh
Thermal correction to Energy 0.098300 Eh
Thermal correction to Enthalpy 0.099244 Eh
Thermal correction to Gibbs Free Energy 0.062228 Eh
Sum of electronic and zero-point Energies -411.286117 Eh
Sum of electronic and thermal Energies -411.280236 Eh
Sum of electronic and thermal Enthalpies -411.279292 Eh
Sum of electronic and thermal Free Energies -411.316309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1953 0.3559 0.0001 1.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8720 -45.0979 -52.8837 0.0552 0.0001 -0.0002

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