GENERAL INFO

Title: 000297271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O4
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: -883.829260791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9460 -5.3970 0.0024 8.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6698 -94.8144 -101.3327 -29.7131 -0.0002 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -883.829248900 Eh
Zero-point correction 0.186251 Eh
Thermal correction to Energy 0.202436 Eh
Thermal correction to Enthalpy 0.203380 Eh
Thermal correction to Gibbs Free Energy 0.141246 Eh
Sum of electronic and zero-point Energies -883.642998 Eh
Sum of electronic and thermal Energies -883.626813 Eh
Sum of electronic and thermal Enthalpies -883.625869 Eh
Sum of electronic and thermal Free Energies -883.688003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5678 -5.8510 0.0024 8.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0043 -99.1374 -101.3323 -28.7718 -0.0033 0.0190

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