GENERAL INFO

Title: 000144045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77497
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: -596.841396462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0183 0.1202 0.0002 1.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5260 -73.4895 -73.3814 -1.3969 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -596.841415694 Eh
Zero-point correction 0.111919 Eh
Thermal correction to Energy 0.120320 Eh
Thermal correction to Enthalpy 0.121265 Eh
Thermal correction to Gibbs Free Energy 0.078129 Eh
Sum of electronic and zero-point Energies -596.729497 Eh
Sum of electronic and thermal Energies -596.721095 Eh
Sum of electronic and thermal Enthalpies -596.720151 Eh
Sum of electronic and thermal Free Energies -596.763287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0254 0.0110 -0.0002 1.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6462 -73.3639 -73.3817 -0.2297 -0.0010 -0.0004

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