GENERAL INFO

Title: 000020821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 5
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: -791.886791517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0652 6.2272 -0.0003 6.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7295 -82.6806 -82.6652 -4.3198 -0.0016 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -791.886793046 Eh
Zero-point correction 0.118355 Eh
Thermal correction to Energy 0.129924 Eh
Thermal correction to Enthalpy 0.130868 Eh
Thermal correction to Gibbs Free Energy 0.079792 Eh
Sum of electronic and zero-point Energies -791.768438 Eh
Sum of electronic and thermal Energies -791.756869 Eh
Sum of electronic and thermal Enthalpies -791.755925 Eh
Sum of electronic and thermal Free Energies -791.807001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 -6.2274 -0.0003 6.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6635 -82.7173 -82.6653 -4.7108 0.0016 0.0006

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