GENERAL INFO

Title: 000255558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156428
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: -657.374890678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3033 -3.1693 0.1913 7.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7013 -71.1047 -76.1913 5.3930 -0.1619 -0.0643

JOB |

Energies

Energy Value Units
SCF Done: -657.374893145 Eh
Zero-point correction 0.164964 Eh
Thermal correction to Energy 0.176881 Eh
Thermal correction to Enthalpy 0.177825 Eh
Thermal correction to Gibbs Free Energy 0.126002 Eh
Sum of electronic and zero-point Energies -657.209929 Eh
Sum of electronic and thermal Energies -657.198013 Eh
Sum of electronic and thermal Enthalpies -657.197068 Eh
Sum of electronic and thermal Free Energies -657.248892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5181 2.7066 0.0042 7.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7294 -70.7029 -76.1909 5.3340 0.0105 -0.0092

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