GENERAL INFO

Title: 000065154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38619
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: -617.030188913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6239 9.0014 0.0001 9.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1878 -61.4394 -70.4841 -17.6502 0.0024 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -617.030184143 Eh
Zero-point correction 0.117296 Eh
Thermal correction to Energy 0.127444 Eh
Thermal correction to Enthalpy 0.128388 Eh
Thermal correction to Gibbs Free Energy 0.081692 Eh
Sum of electronic and zero-point Energies -616.912888 Eh
Sum of electronic and thermal Energies -616.902740 Eh
Sum of electronic and thermal Enthalpies -616.901796 Eh
Sum of electronic and thermal Free Energies -616.948493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9958 -8.8425 0.0001 9.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9160 -63.7856 -70.4839 -17.7635 -0.0026 0.0011

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