GENERAL INFO

Title: 000286628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O
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: -722.020169908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5260 -0.6686 3.5190 5.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2063 -86.5369 -101.5424 9.3764 3.7680 -3.9520

JOB |

Energies

Energy Value Units
SCF Done: -722.020210379 Eh
Zero-point correction 0.260880 Eh
Thermal correction to Energy 0.277652 Eh
Thermal correction to Enthalpy 0.278596 Eh
Thermal correction to Gibbs Free Energy 0.214763 Eh
Sum of electronic and zero-point Energies -721.759330 Eh
Sum of electronic and thermal Energies -721.742558 Eh
Sum of electronic and thermal Enthalpies -721.741614 Eh
Sum of electronic and thermal Free Energies -721.805447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4812 -1.6498 3.2430 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4734 -95.7937 -95.3772 8.9592 1.0092 8.1498

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