GENERAL INFO

Title: 000253673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N5O2
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: -615.707707206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4608 8.8558 -0.0045 9.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4675 -72.7790 -66.0939 9.0345 -0.0432 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -615.707709043 Eh
Zero-point correction 0.091381 Eh
Thermal correction to Energy 0.100705 Eh
Thermal correction to Enthalpy 0.101649 Eh
Thermal correction to Gibbs Free Energy 0.055929 Eh
Sum of electronic and zero-point Energies -615.616328 Eh
Sum of electronic and thermal Energies -615.607004 Eh
Sum of electronic and thermal Enthalpies -615.606060 Eh
Sum of electronic and thermal Free Energies -615.651780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5794 -8.8086 0.0045 9.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6720 -73.3972 -66.0940 -8.4667 0.0431 -0.0066

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