GENERAL INFO

Title: 000274851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6O2
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: -825.654993079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1917 -0.0002 0.0001 8.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4489 -77.5474 -100.1467 -0.0008 -0.0002 -0.5279

JOB |

Energies

Energy Value Units
SCF Done: -825.654993959 Eh
Zero-point correction 0.178069 Eh
Thermal correction to Energy 0.192101 Eh
Thermal correction to Enthalpy 0.193045 Eh
Thermal correction to Gibbs Free Energy 0.136162 Eh
Sum of electronic and zero-point Energies -825.476925 Eh
Sum of electronic and thermal Energies -825.462893 Eh
Sum of electronic and thermal Enthalpies -825.461949 Eh
Sum of electronic and thermal Free Energies -825.518832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1917 0.0000 0.0001 8.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6995 -77.5351 -100.1590 0.0000 -0.0001 0.0003

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