GENERAL INFO

Title: 000136084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69919
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: -411.359065071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0547 1.0814 0.0000 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7723 -52.1667 -53.0262 4.8988 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -411.359069741 Eh
Zero-point correction 0.092268 Eh
Thermal correction to Energy 0.098093 Eh
Thermal correction to Enthalpy 0.099038 Eh
Thermal correction to Gibbs Free Energy 0.062120 Eh
Sum of electronic and zero-point Energies -411.266802 Eh
Sum of electronic and thermal Energies -411.260976 Eh
Sum of electronic and thermal Enthalpies -411.260032 Eh
Sum of electronic and thermal Free Energies -411.296949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0270 1.1324 0.0000 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6448 -52.4222 -53.0262 -4.8026 0.0001 0.0000

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