GENERAL INFO

Title: 000095806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 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: -733.549266891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3806 7.6511 0.0598 9.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2641 -79.5816 -87.3398 -6.2612 -0.5228 0.5790

JOB |

Energies

Energy Value Units
SCF Done: -733.549266212 Eh
Zero-point correction 0.177435 Eh
Thermal correction to Energy 0.190057 Eh
Thermal correction to Enthalpy 0.191001 Eh
Thermal correction to Gibbs Free Energy 0.136066 Eh
Sum of electronic and zero-point Energies -733.371831 Eh
Sum of electronic and thermal Energies -733.359210 Eh
Sum of electronic and thermal Enthalpies -733.358265 Eh
Sum of electronic and thermal Free Energies -733.413200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2537 -7.7389 0.0478 9.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0905 -80.5089 -87.3433 -8.3624 0.5589 -0.5169

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