GENERAL INFO

Title: 000257899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N4O9
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: -1393.01948545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 0.9985 -0.0079 1.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3089 -169.7396 -163.9433 -6.8151 0.0654 0.1002

JOB |

Energies

Energy Value Units
SCF Done: -1393.01948430 Eh
Zero-point correction 0.190994 Eh
Thermal correction to Energy 0.212215 Eh
Thermal correction to Enthalpy 0.213159 Eh
Thermal correction to Gibbs Free Energy 0.137440 Eh
Sum of electronic and zero-point Energies -1392.828490 Eh
Sum of electronic and thermal Energies -1392.807269 Eh
Sum of electronic and thermal Enthalpies -1392.806325 Eh
Sum of electronic and thermal Free Energies -1392.882045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9206 -0.9954 -0.0299 1.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3488 -169.6530 -163.9440 6.7365 0.1905 -0.1153

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