GENERAL INFO

Title: 000240927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O4
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: -1021.06247797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 6.8359 1.4100 6.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9049 -126.2416 -118.3561 -6.8262 30.3935 -1.8631

JOB |

Energies

Energy Value Units
SCF Done: -1021.06250434 Eh
Zero-point correction 0.242391 Eh
Thermal correction to Energy 0.260641 Eh
Thermal correction to Enthalpy 0.261585 Eh
Thermal correction to Gibbs Free Energy 0.192442 Eh
Sum of electronic and zero-point Energies -1020.820113 Eh
Sum of electronic and thermal Energies -1020.801863 Eh
Sum of electronic and thermal Enthalpies -1020.800919 Eh
Sum of electronic and thermal Free Energies -1020.870062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 6.9604 -0.5381 6.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5597 -125.6993 -111.3792 1.8575 23.0180 1.1473

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