GENERAL INFO

Title: 000241926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O
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: -829.048321648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8596 3.5953 -2.5709 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1749 -102.3784 -105.5828 8.8758 -8.3342 -5.6559

JOB |

Energies

Energy Value Units
SCF Done: -829.048329396 Eh
Zero-point correction 0.229495 Eh
Thermal correction to Energy 0.245470 Eh
Thermal correction to Enthalpy 0.246414 Eh
Thermal correction to Gibbs Free Energy 0.184566 Eh
Sum of electronic and zero-point Energies -828.818834 Eh
Sum of electronic and thermal Energies -828.802859 Eh
Sum of electronic and thermal Enthalpies -828.801915 Eh
Sum of electronic and thermal Free Energies -828.863763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9963 4.3908 0.0761 4.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7565 -97.0174 -109.9375 -12.2463 0.2926 -0.0312

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