GENERAL INFO

Title: 000088922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -508.718189754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3805 -1.4797 -0.7026 7.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2811 -60.9699 -57.8063 -0.3655 0.4511 0.4651

JOB |

Energies

Energy Value Units
SCF Done: -508.718184273 Eh
Zero-point correction 0.126535 Eh
Thermal correction to Energy 0.135839 Eh
Thermal correction to Enthalpy 0.136784 Eh
Thermal correction to Gibbs Free Energy 0.090582 Eh
Sum of electronic and zero-point Energies -508.591649 Eh
Sum of electronic and thermal Energies -508.582345 Eh
Sum of electronic and thermal Enthalpies -508.581401 Eh
Sum of electronic and thermal Free Energies -508.627602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4147 -1.2070 -0.8461 7.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6300 -61.1658 -57.7185 0.0596 0.1973 -0.2918

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