GENERAL INFO

Title: 000078888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51820
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: -508.709905612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1733 3.2423 -0.3155 7.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3702 -59.1814 -57.4338 0.4252 -0.0214 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -508.709891732 Eh
Zero-point correction 0.125801 Eh
Thermal correction to Energy 0.135235 Eh
Thermal correction to Enthalpy 0.136179 Eh
Thermal correction to Gibbs Free Energy 0.090754 Eh
Sum of electronic and zero-point Energies -508.584091 Eh
Sum of electronic and thermal Energies -508.574657 Eh
Sum of electronic and thermal Enthalpies -508.573712 Eh
Sum of electronic and thermal Free Energies -508.619137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3055 2.9494 -0.0051 7.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7256 -59.5961 -57.4251 -0.9393 0.0053 -0.0291

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