GENERAL INFO

Title: 000223812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N6O
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: -788.550094246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2168 -7.5573 -0.2179 9.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5972 -101.6792 -100.9942 18.8545 0.6429 -1.7122

JOB |

Energies

Energy Value Units
SCF Done: -788.550094167 Eh
Zero-point correction 0.179109 Eh
Thermal correction to Energy 0.192482 Eh
Thermal correction to Enthalpy 0.193426 Eh
Thermal correction to Gibbs Free Energy 0.137956 Eh
Sum of electronic and zero-point Energies -788.370985 Eh
Sum of electronic and thermal Energies -788.357612 Eh
Sum of electronic and thermal Enthalpies -788.356668 Eh
Sum of electronic and thermal Free Energies -788.412138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2352 -7.5253 -0.5484 9.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8899 -101.6713 -101.0962 18.4860 0.8178 -1.6080

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