GENERAL INFO

Title: 000248786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O6
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: -1059.55218373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4380 -2.0621 3.9343 8.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3232 -140.7398 -122.8929 5.5451 -6.9460 -3.3546

JOB |

Energies

Energy Value Units
SCF Done: -1059.55216696 Eh
Zero-point correction 0.192198 Eh
Thermal correction to Energy 0.209977 Eh
Thermal correction to Enthalpy 0.210921 Eh
Thermal correction to Gibbs Free Energy 0.143277 Eh
Sum of electronic and zero-point Energies -1059.359969 Eh
Sum of electronic and thermal Energies -1059.342190 Eh
Sum of electronic and thermal Enthalpies -1059.341246 Eh
Sum of electronic and thermal Free Energies -1059.408890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4963 -0.3193 -4.3311 8.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2541 -142.0963 -122.3865 -1.5094 -7.9649 -1.0453

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