GENERAL INFO

Title: 000116030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 6
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: -868.152036652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4319 -0.9357 -0.0043 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4245 -117.6696 -88.2964 -11.7319 -0.7062 -1.5407

JOB |

Energies

Energy Value Units
SCF Done: -868.152046275 Eh
Zero-point correction 0.137368 Eh
Thermal correction to Energy 0.151103 Eh
Thermal correction to Enthalpy 0.152047 Eh
Thermal correction to Gibbs Free Energy 0.096486 Eh
Sum of electronic and zero-point Energies -868.014678 Eh
Sum of electronic and thermal Energies -868.000943 Eh
Sum of electronic and thermal Enthalpies -867.999999 Eh
Sum of electronic and thermal Free Energies -868.055560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 0.8149 0.0022 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7295 -118.7148 -88.2097 -10.0096 -0.0189 -0.0003

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