GENERAL INFO

Title: 000143388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77981
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: -526.727973822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0199 -73.8108 -70.3314 -0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -526.727973822 Eh
Zero-point correction 0.130240 Eh
Thermal correction to Energy 0.139064 Eh
Thermal correction to Enthalpy 0.140008 Eh
Thermal correction to Gibbs Free Energy 0.095340 Eh
Sum of electronic and zero-point Energies -526.597734 Eh
Sum of electronic and thermal Energies -526.588910 Eh
Sum of electronic and thermal Enthalpies -526.587966 Eh
Sum of electronic and thermal Free Energies -526.632634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0199 -73.8108 -70.3314 0.0000 -0.0001 0.0000

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