GENERAL INFO

Title: 000081771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 6
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: -561.248475980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3278 6.0129 0.0022 6.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7568 -71.3077 -73.3533 5.2597 -0.0019 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -561.248468820 Eh
Zero-point correction 0.152657 Eh
Thermal correction to Energy 0.163233 Eh
Thermal correction to Enthalpy 0.164178 Eh
Thermal correction to Gibbs Free Energy 0.117154 Eh
Sum of electronic and zero-point Energies -561.095811 Eh
Sum of electronic and thermal Energies -561.085235 Eh
Sum of electronic and thermal Enthalpies -561.084291 Eh
Sum of electronic and thermal Free Energies -561.131315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5478 5.8857 0.0002 6.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5705 -72.6402 -73.3530 3.8320 -0.0045 -0.0040

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