GENERAL INFO

Title: 000239615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N5O3
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: -654.013932909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9267 9.9919 -0.0018 13.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9952 -66.5588 -69.6398 -6.2674 0.0021 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -654.013927990 Eh
Zero-point correction 0.112599 Eh
Thermal correction to Energy 0.122637 Eh
Thermal correction to Enthalpy 0.123581 Eh
Thermal correction to Gibbs Free Energy 0.077225 Eh
Sum of electronic and zero-point Energies -653.901329 Eh
Sum of electronic and thermal Energies -653.891291 Eh
Sum of electronic and thermal Enthalpies -653.890347 Eh
Sum of electronic and thermal Free Energies -653.936703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0828 9.8501 0.0018 13.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8537 -68.2131 -69.6397 5.4906 0.0030 0.0033

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