GENERAL INFO

Title: 000228458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
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: -603.119774525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6099 1.0503 0.0254 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6947 -73.1253 -76.9802 -2.7300 0.1735 -0.1093

JOB |

Energies

Energy Value Units
SCF Done: -603.119774844 Eh
Zero-point correction 0.158817 Eh
Thermal correction to Energy 0.169833 Eh
Thermal correction to Enthalpy 0.170777 Eh
Thermal correction to Gibbs Free Energy 0.121202 Eh
Sum of electronic and zero-point Energies -602.960958 Eh
Sum of electronic and thermal Energies -602.949942 Eh
Sum of electronic and thermal Enthalpies -602.948998 Eh
Sum of electronic and thermal Free Energies -602.998572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6543 0.9788 0.0276 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0236 -73.1677 -76.9803 -2.6811 0.1705 -0.0874

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