GENERAL INFO

Title: 000283418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O
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: -658.325725357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9759 5.5712 1.6465 9.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2761 -71.9057 -82.3308 -3.4736 -8.4703 -1.1885

JOB |

Energies

Energy Value Units
SCF Done: -658.325727581 Eh
Zero-point correction 0.171608 Eh
Thermal correction to Energy 0.183914 Eh
Thermal correction to Enthalpy 0.184858 Eh
Thermal correction to Gibbs Free Energy 0.132607 Eh
Sum of electronic and zero-point Energies -658.154119 Eh
Sum of electronic and thermal Energies -658.141814 Eh
Sum of electronic and thermal Enthalpies -658.140869 Eh
Sum of electronic and thermal Free Energies -658.193121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9675 5.6273 -1.4834 9.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5631 -72.9234 -82.1833 4.8386 -8.3730 1.5109

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