GENERAL INFO

Title: 000287236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N4O5
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: -901.269940804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2001 0.0002 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4473 -138.1733 -94.6059 -0.0007 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -901.269940804 Eh
Zero-point correction 0.129125 Eh
Thermal correction to Energy 0.142887 Eh
Thermal correction to Enthalpy 0.143832 Eh
Thermal correction to Gibbs Free Energy 0.088505 Eh
Sum of electronic and zero-point Energies -901.140816 Eh
Sum of electronic and thermal Energies -901.127053 Eh
Sum of electronic and thermal Enthalpies -901.126109 Eh
Sum of electronic and thermal Free Energies -901.181436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2001 0.0002 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4473 -138.2270 -94.6059 0.0000 -0.0004 0.0006

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