GENERAL INFO

Title: 000001044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1164
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: -411.389973555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1854 -5.4307 0.0000 6.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9429 -51.6906 -52.8108 -10.3944 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -411.389977890 Eh
Zero-point correction 0.092210 Eh
Thermal correction to Energy 0.098069 Eh
Thermal correction to Enthalpy 0.099013 Eh
Thermal correction to Gibbs Free Energy 0.062061 Eh
Sum of electronic and zero-point Energies -411.297768 Eh
Sum of electronic and thermal Energies -411.291909 Eh
Sum of electronic and thermal Enthalpies -411.290965 Eh
Sum of electronic and thermal Free Energies -411.327916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4876 5.2417 0.0000 6.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9511 -53.2609 -52.8110 -9.8519 0.0000 0.0001

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