GENERAL INFO

Title: 000089145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -451.773921393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0018 -0.0015 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8847 -49.1712 -57.5906 -0.0003 3.2626 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -451.773925697 Eh
Zero-point correction 0.140584 Eh
Thermal correction to Energy 0.150016 Eh
Thermal correction to Enthalpy 0.150961 Eh
Thermal correction to Gibbs Free Energy 0.105213 Eh
Sum of electronic and zero-point Energies -451.633341 Eh
Sum of electronic and thermal Energies -451.623909 Eh
Sum of electronic and thermal Enthalpies -451.622965 Eh
Sum of electronic and thermal Free Energies -451.668712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0018 0.0015 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8131 -49.1711 -57.6625 0.0000 -3.7654 0.0000

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