GENERAL INFO

Title: 000259649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O5
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: -794.128687834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.9803 1.9814 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1772 -71.2975 -86.2755 -0.0020 0.0027 0.9626

JOB |

Energies

Energy Value Units
SCF Done: -794.128711177 Eh
Zero-point correction 0.158665 Eh
Thermal correction to Energy 0.172424 Eh
Thermal correction to Enthalpy 0.173368 Eh
Thermal correction to Gibbs Free Energy 0.117157 Eh
Sum of electronic and zero-point Energies -793.970046 Eh
Sum of electronic and thermal Energies -793.956287 Eh
Sum of electronic and thermal Enthalpies -793.955343 Eh
Sum of electronic and thermal Free Energies -794.011554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.8269 2.2627 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1756 -71.2233 -86.6897 -0.0065 0.0016 -0.1700

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