GENERAL INFO

Title: 000282089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O5
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: -791.885086737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 0.5816 0.0038 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6359 -84.0645 -82.7118 -5.2218 -0.0089 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -791.885085881 Eh
Zero-point correction 0.118351 Eh
Thermal correction to Energy 0.129902 Eh
Thermal correction to Enthalpy 0.130846 Eh
Thermal correction to Gibbs Free Energy 0.079850 Eh
Sum of electronic and zero-point Energies -791.766735 Eh
Sum of electronic and thermal Energies -791.755184 Eh
Sum of electronic and thermal Enthalpies -791.754240 Eh
Sum of electronic and thermal Free Energies -791.805235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3878 -0.5862 0.0036 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6915 -84.1146 -82.7117 -5.3752 0.0066 0.0008

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