GENERAL INFO

Title: 000005012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 2
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: -872.043929857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0894 1.6077 0.1542 10.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0157 -100.7114 -111.8973 -3.9630 9.0047 2.9112

JOB |

Energies

Energy Value Units
SCF Done: -872.044021373 Eh
Zero-point correction 0.259259 Eh
Thermal correction to Energy 0.274785 Eh
Thermal correction to Enthalpy 0.275730 Eh
Thermal correction to Gibbs Free Energy 0.215362 Eh
Sum of electronic and zero-point Energies -871.784762 Eh
Sum of electronic and thermal Energies -871.769236 Eh
Sum of electronic and thermal Enthalpies -871.768292 Eh
Sum of electronic and thermal Free Energies -871.828660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0984 1.4569 0.5572 10.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3611 -100.0868 -111.8605 2.7175 8.1523 -0.8147

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