GENERAL INFO

Title: 000238929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145106
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: -657.357698807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 2.3414 -1.2005 2.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3258 -88.4429 -75.7420 7.0017 -0.4823 0.1143

JOB |

Energies

Energy Value Units
SCF Done: -657.357673282 Eh
Zero-point correction 0.165381 Eh
Thermal correction to Energy 0.177386 Eh
Thermal correction to Enthalpy 0.178330 Eh
Thermal correction to Gibbs Free Energy 0.127666 Eh
Sum of electronic and zero-point Energies -657.192292 Eh
Sum of electronic and thermal Energies -657.180287 Eh
Sum of electronic and thermal Enthalpies -657.179343 Eh
Sum of electronic and thermal Free Energies -657.230007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9217 1.2051 1.9426 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1058 -87.5375 -77.2002 2.4928 -1.2871 -4.7915

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