GENERAL INFO

Title: 000296339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N8O
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: -823.036436360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2756 -3.9063 0.4092 8.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2421 -92.1715 -101.9708 16.9402 -2.3781 -0.0876

JOB |

Energies

Energy Value Units
SCF Done: -823.036434682 Eh
Zero-point correction 0.201082 Eh
Thermal correction to Energy 0.216067 Eh
Thermal correction to Enthalpy 0.217011 Eh
Thermal correction to Gibbs Free Energy 0.156983 Eh
Sum of electronic and zero-point Energies -822.835353 Eh
Sum of electronic and thermal Energies -822.820368 Eh
Sum of electronic and thermal Enthalpies -822.819423 Eh
Sum of electronic and thermal Free Energies -822.879451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4590 3.5662 0.0088 8.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8507 -93.5782 -101.7453 18.6489 0.0168 0.0286

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