GENERAL INFO

Title: 000133181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 8
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: -630.021707484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1332 -2.1763 -0.0016 6.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4166 -70.7709 -75.2200 -14.5346 -0.0034 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -630.021711853 Eh
Zero-point correction 0.107515 Eh
Thermal correction to Energy 0.118177 Eh
Thermal correction to Enthalpy 0.119121 Eh
Thermal correction to Gibbs Free Energy 0.069867 Eh
Sum of electronic and zero-point Energies -629.914197 Eh
Sum of electronic and thermal Energies -629.903535 Eh
Sum of electronic and thermal Enthalpies -629.902590 Eh
Sum of electronic and thermal Free Energies -629.951845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9801 2.5668 0.0016 6.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0031 -72.7816 -75.2199 14.0527 0.0033 0.0001

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