GENERAL INFO

Title: 000007042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2
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: -416.153360665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2065 -0.0004 -0.0011 7.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1321 -58.7202 -58.5265 -0.0003 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -416.153360664 Eh
Zero-point correction 0.095404 Eh
Thermal correction to Energy 0.103436 Eh
Thermal correction to Enthalpy 0.104380 Eh
Thermal correction to Gibbs Free Energy 0.062248 Eh
Sum of electronic and zero-point Energies -416.057957 Eh
Sum of electronic and thermal Energies -416.049925 Eh
Sum of electronic and thermal Enthalpies -416.048981 Eh
Sum of electronic and thermal Free Energies -416.091112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2065 0.0000 0.0011 7.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0347 -58.7202 -58.5265 -0.0001 0.0013 0.0003

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