GENERAL INFO

Title: 000114021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94265
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: -451.832277961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3058 3.4536 -0.3735 3.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7356 -70.3138 -60.4360 -5.5970 3.4247 -0.7547

JOB |

Energies

Energy Value Units
SCF Done: -451.832256463 Eh
Zero-point correction 0.140134 Eh
Thermal correction to Energy 0.150347 Eh
Thermal correction to Enthalpy 0.151291 Eh
Thermal correction to Gibbs Free Energy 0.102535 Eh
Sum of electronic and zero-point Energies -451.692122 Eh
Sum of electronic and thermal Energies -451.681910 Eh
Sum of electronic and thermal Enthalpies -451.680965 Eh
Sum of electronic and thermal Free Energies -451.729721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0868 -3.5484 0.0230 3.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6671 -69.6178 -60.7838 -7.2404 -2.5244 2.0479

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