GENERAL INFO

Title: 000215315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O6
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: -861.993414092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1889 -3.6102 -0.0073 4.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2839 -90.5754 -80.0441 -15.5392 0.0206 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -861.993459361 Eh
Zero-point correction 0.110463 Eh
Thermal correction to Energy 0.123118 Eh
Thermal correction to Enthalpy 0.124062 Eh
Thermal correction to Gibbs Free Energy 0.068956 Eh
Sum of electronic and zero-point Energies -861.882996 Eh
Sum of electronic and thermal Energies -861.870341 Eh
Sum of electronic and thermal Enthalpies -861.869397 Eh
Sum of electronic and thermal Free Energies -861.924503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4155 -3.3970 -0.0062 4.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3520 -92.6935 -80.0445 -16.3277 0.0218 -0.0113

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