GENERAL INFO

Title: 000291346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O2
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: -964.095109486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7471 -5.5245 -2.2463 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9319 -120.6711 -122.4963 3.0545 15.4295 -12.4948

JOB |

Energies

Energy Value Units
SCF Done: -964.095116497 Eh
Zero-point correction 0.251939 Eh
Thermal correction to Energy 0.270589 Eh
Thermal correction to Enthalpy 0.271533 Eh
Thermal correction to Gibbs Free Energy 0.202228 Eh
Sum of electronic and zero-point Energies -963.843178 Eh
Sum of electronic and thermal Energies -963.824528 Eh
Sum of electronic and thermal Enthalpies -963.823584 Eh
Sum of electronic and thermal Free Energies -963.892888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0499 4.9326 -3.0788 6.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9557 -116.1624 -124.5562 1.3798 -16.8875 9.9236

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