GENERAL INFO

Title: 000268859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4
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: -412.568178654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3810 -1.7966 -0.0001 7.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6784 -43.9269 -54.8261 -2.5728 -0.0672 0.1094

JOB |

Energies

Energy Value Units
SCF Done: -412.568176936 Eh
Zero-point correction 0.111425 Eh
Thermal correction to Energy 0.120554 Eh
Thermal correction to Enthalpy 0.121499 Eh
Thermal correction to Gibbs Free Energy 0.077142 Eh
Sum of electronic and zero-point Energies -412.456752 Eh
Sum of electronic and thermal Energies -412.447623 Eh
Sum of electronic and thermal Enthalpies -412.446678 Eh
Sum of electronic and thermal Free Energies -412.491035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2961 2.1153 0.0083 7.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5940 -44.4293 -54.8275 -3.9127 0.0243 0.0224

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