GENERAL INFO

Title: 000256037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -638.023308066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8547 8.4393 0.4033 8.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1739 -64.1319 -68.2280 15.8772 1.3700 -0.2800

JOB |

Energies

Energy Value Units
SCF Done: -638.023299261 Eh
Zero-point correction 0.125352 Eh
Thermal correction to Energy 0.136370 Eh
Thermal correction to Enthalpy 0.137314 Eh
Thermal correction to Gibbs Free Energy 0.088342 Eh
Sum of electronic and zero-point Energies -637.897947 Eh
Sum of electronic and thermal Energies -637.886930 Eh
Sum of electronic and thermal Enthalpies -637.885985 Eh
Sum of electronic and thermal Free Energies -637.934957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6272 3.7335 0.0039 8.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9530 -66.1391 -68.1707 -16.4703 0.0004 -0.0027

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