GENERAL INFO

Title: 000222693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.093341608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 3.2440 -0.0825 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1884 -63.9444 -70.1861 15.2336 0.2804 0.0407

JOB |

Energies

Energy Value Units
SCF Done: -565.093342746 Eh
Zero-point correction 0.152379 Eh
Thermal correction to Energy 0.160940 Eh
Thermal correction to Enthalpy 0.161885 Eh
Thermal correction to Gibbs Free Energy 0.118462 Eh
Sum of electronic and zero-point Energies -564.940964 Eh
Sum of electronic and thermal Energies -564.932402 Eh
Sum of electronic and thermal Enthalpies -564.931458 Eh
Sum of electronic and thermal Free Energies -564.974881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4198 3.2625 0.0850 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9769 -65.0927 -70.1844 -15.8399 0.2526 -0.0503

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