GENERAL INFO

Title: 000080203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 1
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: -541.805922778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4238 11.6428 -0.0002 13.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7945 -60.8405 -65.4900 3.2808 0.0013 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -541.805922476 Eh
Zero-point correction 0.109057 Eh
Thermal correction to Energy 0.118957 Eh
Thermal correction to Enthalpy 0.119901 Eh
Thermal correction to Gibbs Free Energy 0.073443 Eh
Sum of electronic and zero-point Energies -541.696865 Eh
Sum of electronic and thermal Energies -541.686965 Eh
Sum of electronic and thermal Enthalpies -541.686021 Eh
Sum of electronic and thermal Free Energies -541.732479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2219 -11.7519 -0.0002 13.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1523 -62.0177 -65.4900 1.6927 -0.0019 -0.0068

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