GENERAL INFO

Title: 000288745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N7O2
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: -1035.66728463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0932 3.1412 -2.2921 4.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1325 -117.7523 -124.6363 5.6702 -4.0726 -11.2287

JOB |

Energies

Energy Value Units
SCF Done: -1035.66732526 Eh
Zero-point correction 0.263014 Eh
Thermal correction to Energy 0.282050 Eh
Thermal correction to Enthalpy 0.282994 Eh
Thermal correction to Gibbs Free Energy 0.214519 Eh
Sum of electronic and zero-point Energies -1035.404312 Eh
Sum of electronic and thermal Energies -1035.385275 Eh
Sum of electronic and thermal Enthalpies -1035.384331 Eh
Sum of electronic and thermal Free Energies -1035.452806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -3.9344 0.0162 4.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2647 -110.8405 -132.9421 -5.4464 -0.0023 0.0919

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