GENERAL INFO

Title: 000097225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63715
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: -541.720340962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1904 -5.4475 -0.4494 13.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5078 -66.2263 -62.5879 5.4135 -0.0434 0.0832

JOB |

Energies

Energy Value Units
SCF Done: -541.720348961 Eh
Zero-point correction 0.108635 Eh
Thermal correction to Energy 0.117889 Eh
Thermal correction to Enthalpy 0.118833 Eh
Thermal correction to Gibbs Free Energy 0.074032 Eh
Sum of electronic and zero-point Energies -541.611714 Eh
Sum of electronic and thermal Energies -541.602460 Eh
Sum of electronic and thermal Enthalpies -541.601516 Eh
Sum of electronic and thermal Free Energies -541.646317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1050 5.6525 -0.0138 13.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2639 -66.2631 -62.5827 -4.6539 0.0239 -0.0473

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