GENERAL INFO

Title: 000143177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -596.849951349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1537 -2.9571 0.0001 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6107 -74.1296 -73.4466 4.9988 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -596.849942402 Eh
Zero-point correction 0.112037 Eh
Thermal correction to Energy 0.120459 Eh
Thermal correction to Enthalpy 0.121403 Eh
Thermal correction to Gibbs Free Energy 0.078155 Eh
Sum of electronic and zero-point Energies -596.737905 Eh
Sum of electronic and thermal Energies -596.729483 Eh
Sum of electronic and thermal Enthalpies -596.728539 Eh
Sum of electronic and thermal Free Energies -596.771787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0620 -2.4131 0.0001 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5051 -78.2961 -73.4466 6.8326 0.0002 -0.0004

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