GENERAL INFO

Title: 000153669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -526.725371514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8813 -73.2003 -70.2942 -14.4760 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -526.725357725 Eh
Zero-point correction 0.130014 Eh
Thermal correction to Energy 0.138810 Eh
Thermal correction to Enthalpy 0.139754 Eh
Thermal correction to Gibbs Free Energy 0.095027 Eh
Sum of electronic and zero-point Energies -526.595344 Eh
Sum of electronic and thermal Energies -526.586548 Eh
Sum of electronic and thermal Enthalpies -526.585604 Eh
Sum of electronic and thermal Free Energies -526.630331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3966 -73.6852 -70.2942 -14.2261 0.0001 0.0000

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