GENERAL INFO

Title: 000298669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O
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: -658.385868467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6605 -7.9960 1.2390 8.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2851 -96.5866 -82.1013 0.2805 -0.2379 2.6533

JOB |

Energies

Energy Value Units
SCF Done: -658.385866128 Eh
Zero-point correction 0.172678 Eh
Thermal correction to Energy 0.184991 Eh
Thermal correction to Enthalpy 0.185936 Eh
Thermal correction to Gibbs Free Energy 0.133656 Eh
Sum of electronic and zero-point Energies -658.213188 Eh
Sum of electronic and thermal Energies -658.200875 Eh
Sum of electronic and thermal Enthalpies -658.199931 Eh
Sum of electronic and thermal Free Energies -658.252210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7961 -8.0285 0.0143 8.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4161 -97.2963 -81.6445 1.6320 0.0078 0.0107

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