GENERAL INFO

Title: 000220775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.187698393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1246 -2.0256 0.0038 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1785 -73.6421 -72.4441 6.3379 -0.0136 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -545.187703250 Eh
Zero-point correction 0.164837 Eh
Thermal correction to Energy 0.175121 Eh
Thermal correction to Enthalpy 0.176065 Eh
Thermal correction to Gibbs Free Energy 0.127975 Eh
Sum of electronic and zero-point Energies -545.022866 Eh
Sum of electronic and thermal Energies -545.012582 Eh
Sum of electronic and thermal Enthalpies -545.011638 Eh
Sum of electronic and thermal Free Energies -545.059729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1505 -1.9851 -0.0056 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9191 -73.9760 -72.4441 -5.7411 -0.0201 0.0194

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