GENERAL INFO

Title: 000026320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -619.333201815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7586 1.5749 0.0834 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8621 -73.4623 -68.1968 2.0468 0.1071 -0.0626

JOB |

Energies

Energy Value Units
SCF Done: -619.333204267 Eh
Zero-point correction 0.159122 Eh
Thermal correction to Energy 0.171605 Eh
Thermal correction to Enthalpy 0.172550 Eh
Thermal correction to Gibbs Free Energy 0.120386 Eh
Sum of electronic and zero-point Energies -619.174083 Eh
Sum of electronic and thermal Energies -619.161599 Eh
Sum of electronic and thermal Enthalpies -619.160655 Eh
Sum of electronic and thermal Free Energies -619.212818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7903 1.5200 0.0048 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7964 -73.4052 -68.1939 1.8531 -0.0020 0.0016

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