GENERAL INFO

Title: 000006969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 4
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: -716.740230468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1506 -1.7799 0.0020 2.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6089 -86.9688 -77.4578 -7.3017 0.0084 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -716.740234808 Eh
Zero-point correction 0.114537 Eh
Thermal correction to Energy 0.125140 Eh
Thermal correction to Enthalpy 0.126084 Eh
Thermal correction to Gibbs Free Energy 0.077301 Eh
Sum of electronic and zero-point Energies -716.625697 Eh
Sum of electronic and thermal Energies -716.615095 Eh
Sum of electronic and thermal Enthalpies -716.614151 Eh
Sum of electronic and thermal Free Energies -716.662933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1354 -1.7981 0.0020 2.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3646 -87.0459 -77.4578 -7.2956 0.0082 -0.0006

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