GENERAL INFO

Title: 000257715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O4
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: -1092.61921751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.5458 0.0003 5.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5402 -141.2638 -122.7376 0.0000 0.0206 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1092.61921750 Eh
Zero-point correction 0.247058 Eh
Thermal correction to Energy 0.267040 Eh
Thermal correction to Enthalpy 0.267985 Eh
Thermal correction to Gibbs Free Energy 0.198340 Eh
Sum of electronic and zero-point Energies -1092.372159 Eh
Sum of electronic and thermal Energies -1092.352177 Eh
Sum of electronic and thermal Enthalpies -1092.351233 Eh
Sum of electronic and thermal Free Energies -1092.420877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.5458 -0.0001 5.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5402 -141.4379 -122.7376 0.0000 0.0246 0.0004

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