GENERAL INFO

Title: 000282281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N7
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: -576.044041153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9690 4.9845 0.1569 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6886 -66.6336 -70.0581 -10.3345 -0.2052 0.1427

JOB |

Energies

Energy Value Units
SCF Done: -576.044040846 Eh
Zero-point correction 0.118054 Eh
Thermal correction to Energy 0.127165 Eh
Thermal correction to Enthalpy 0.128109 Eh
Thermal correction to Gibbs Free Energy 0.083882 Eh
Sum of electronic and zero-point Energies -575.925987 Eh
Sum of electronic and thermal Energies -575.916876 Eh
Sum of electronic and thermal Enthalpies -575.915932 Eh
Sum of electronic and thermal Free Energies -575.960159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7831 5.1294 0.0058 6.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4875 -67.7832 -70.0640 -10.5376 0.0106 -0.0263

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