GENERAL INFO

Title: 000242652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O
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: -620.345507071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7012 0.3028 -1.1629 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0126 -79.0241 -77.2311 10.5608 9.4164 -2.1853

JOB |

Energies

Energy Value Units
SCF Done: -620.345483264 Eh
Zero-point correction 0.169252 Eh
Thermal correction to Energy 0.180478 Eh
Thermal correction to Enthalpy 0.181422 Eh
Thermal correction to Gibbs Free Energy 0.131456 Eh
Sum of electronic and zero-point Energies -620.176232 Eh
Sum of electronic and thermal Energies -620.165005 Eh
Sum of electronic and thermal Enthalpies -620.164061 Eh
Sum of electronic and thermal Free Energies -620.214027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6953 0.0012 -1.2147 2.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7401 -78.5939 -76.5344 12.9253 -7.6501 1.3448

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