GENERAL INFO

Title: 000076411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 6 O 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: -785.127151356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5503 2.9436 -0.0010 3.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8486 -88.6118 -88.9165 -8.7192 -0.0021 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -785.127151079 Eh
Zero-point correction 0.121652 Eh
Thermal correction to Energy 0.135459 Eh
Thermal correction to Enthalpy 0.136404 Eh
Thermal correction to Gibbs Free Energy 0.079127 Eh
Sum of electronic and zero-point Energies -785.005499 Eh
Sum of electronic and thermal Energies -784.991692 Eh
Sum of electronic and thermal Enthalpies -784.990748 Eh
Sum of electronic and thermal Free Energies -785.048024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5468 2.9454 0.0010 3.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8360 -88.5560 -88.9165 8.7386 -0.0020 -0.0012

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