GENERAL INFO

Title: 000095210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 2
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: -617.056666250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4913 0.0699 0.0005 7.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4250 -76.1471 -70.4880 -1.6174 0.0015 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -617.056667450 Eh
Zero-point correction 0.118690 Eh
Thermal correction to Energy 0.128375 Eh
Thermal correction to Enthalpy 0.129319 Eh
Thermal correction to Gibbs Free Energy 0.083930 Eh
Sum of electronic and zero-point Energies -616.937977 Eh
Sum of electronic and thermal Energies -616.928292 Eh
Sum of electronic and thermal Enthalpies -616.927348 Eh
Sum of electronic and thermal Free Energies -616.972738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4907 -0.1147 0.0005 7.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8655 -76.1599 -70.4880 -1.3041 -0.0011 0.0006

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