GENERAL INFO

Title: 000291918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O6
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: -1209.33370740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8215 -0.4405 -0.3610 6.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8326 -160.3116 -135.0732 1.5075 6.1551 8.5149

JOB |

Energies

Energy Value Units
SCF Done: -1209.33367662 Eh
Zero-point correction 0.251621 Eh
Thermal correction to Energy 0.272596 Eh
Thermal correction to Enthalpy 0.273541 Eh
Thermal correction to Gibbs Free Energy 0.200126 Eh
Sum of electronic and zero-point Energies -1209.082056 Eh
Sum of electronic and thermal Energies -1209.061080 Eh
Sum of electronic and thermal Enthalpies -1209.060136 Eh
Sum of electronic and thermal Free Energies -1209.133550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7289 1.0620 -0.6696 6.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7819 -160.0723 -135.6180 -0.8376 -6.9275 8.7539

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