GENERAL INFO

Title: 000231662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2
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: -625.398100717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9969 -0.8665 0.0015 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3280 -75.9467 -76.7908 -6.3741 -0.7010 0.1491

JOB |

Energies

Energy Value Units
SCF Done: -625.398093985 Eh
Zero-point correction 0.188224 Eh
Thermal correction to Energy 0.201289 Eh
Thermal correction to Enthalpy 0.202233 Eh
Thermal correction to Gibbs Free Energy 0.147928 Eh
Sum of electronic and zero-point Energies -625.209870 Eh
Sum of electronic and thermal Energies -625.196805 Eh
Sum of electronic and thermal Enthalpies -625.195861 Eh
Sum of electronic and thermal Free Energies -625.250166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9599 0.9471 0.0081 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3418 -76.4154 -76.8138 6.0021 0.0109 0.0328

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