GENERAL INFO

Title: 000267903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O2
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: -657.406615697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 1.1407 -0.1504 1.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3285 -70.5631 -73.9454 1.4125 -1.0833 -4.5199

JOB |

Energies

Energy Value Units
SCF Done: -657.406606463 Eh
Zero-point correction 0.164903 Eh
Thermal correction to Energy 0.177362 Eh
Thermal correction to Enthalpy 0.178307 Eh
Thermal correction to Gibbs Free Energy 0.125268 Eh
Sum of electronic and zero-point Energies -657.241703 Eh
Sum of electronic and thermal Energies -657.229244 Eh
Sum of electronic and thermal Enthalpies -657.228300 Eh
Sum of electronic and thermal Free Energies -657.281339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0838 -1.1464 -0.1190 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0927 -70.2773 -74.6913 1.1390 0.6574 4.1353

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