GENERAL INFO

Title: 000145747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79092
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: -561.244559709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3672 -5.9003 -0.0009 6.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4457 -49.0235 -73.4189 11.3803 -0.0015 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -561.244566989 Eh
Zero-point correction 0.152628 Eh
Thermal correction to Energy 0.163382 Eh
Thermal correction to Enthalpy 0.164326 Eh
Thermal correction to Gibbs Free Energy 0.116318 Eh
Sum of electronic and zero-point Energies -561.091939 Eh
Sum of electronic and thermal Energies -561.081185 Eh
Sum of electronic and thermal Enthalpies -561.080241 Eh
Sum of electronic and thermal Free Energies -561.128249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1270 -6.0311 0.0009 6.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1422 -50.6646 -73.4190 -12.9246 -0.0009 -0.0048

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