GENERAL INFO

Title: 000265620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O2
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: -618.230818387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8483 0.0024 -0.4743 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0530 -54.1750 -73.8616 0.0015 -1.8137 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -618.230818234 Eh
Zero-point correction 0.138348 Eh
Thermal correction to Energy 0.149479 Eh
Thermal correction to Enthalpy 0.150423 Eh
Thermal correction to Gibbs Free Energy 0.099787 Eh
Sum of electronic and zero-point Energies -618.092470 Eh
Sum of electronic and thermal Energies -618.081340 Eh
Sum of electronic and thermal Enthalpies -618.080396 Eh
Sum of electronic and thermal Free Energies -618.131032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 0.0017 -0.4901 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9177 -54.1749 -73.8819 -0.0063 1.6044 0.0061

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