GENERAL INFO

Title: 000247647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O2
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: -733.560385460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2979 -3.2140 0.0061 7.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9422 -93.5355 -86.9975 8.4906 -0.0032 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -733.560402518 Eh
Zero-point correction 0.177990 Eh
Thermal correction to Energy 0.190990 Eh
Thermal correction to Enthalpy 0.191934 Eh
Thermal correction to Gibbs Free Energy 0.137536 Eh
Sum of electronic and zero-point Energies -733.382412 Eh
Sum of electronic and thermal Energies -733.369413 Eh
Sum of electronic and thermal Enthalpies -733.368468 Eh
Sum of electronic and thermal Free Energies -733.422866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1970 3.4339 -0.0042 7.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0936 -94.5277 -86.9975 -9.0909 0.0079 -0.0063

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