GENERAL INFO

Title: 000252216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.262169671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -1.6704 2.1841 2.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5430 -63.2566 -71.4561 11.7904 -8.9253 -0.6781

JOB |

Energies

Energy Value Units
SCF Done: -550.262188224 Eh
Zero-point correction 0.184254 Eh
Thermal correction to Energy 0.195722 Eh
Thermal correction to Enthalpy 0.196666 Eh
Thermal correction to Gibbs Free Energy 0.147363 Eh
Sum of electronic and zero-point Energies -550.077934 Eh
Sum of electronic and thermal Energies -550.066466 Eh
Sum of electronic and thermal Enthalpies -550.065522 Eh
Sum of electronic and thermal Free Energies -550.114826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 -2.0364 1.8533 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3775 -62.5061 -72.5347 12.9313 -6.4086 1.4638

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