GENERAL INFO

Title: 000285149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N6O2
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: -786.278527772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2153 0.2283 0.0853 5.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0689 -91.3525 -91.2581 13.3614 0.6845 -0.1162

JOB |

Energies

Energy Value Units
SCF Done: -786.278526785 Eh
Zero-point correction 0.146672 Eh
Thermal correction to Energy 0.159502 Eh
Thermal correction to Enthalpy 0.160447 Eh
Thermal correction to Gibbs Free Energy 0.104804 Eh
Sum of electronic and zero-point Energies -786.131854 Eh
Sum of electronic and thermal Energies -786.119024 Eh
Sum of electronic and thermal Enthalpies -786.118080 Eh
Sum of electronic and thermal Free Energies -786.173723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2162 0.2256 -0.0097 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8442 -91.3283 -91.2491 -13.3441 0.0040 -0.0452

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