GENERAL INFO

Title: 000095185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 5
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: -504.695087671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 0.6365 0.4891 1.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1473 -78.2256 -64.6036 9.6948 3.7966 -3.3721

JOB |

Energies

Energy Value Units
SCF Done: -504.695087470 Eh
Zero-point correction 0.110783 Eh
Thermal correction to Energy 0.121112 Eh
Thermal correction to Enthalpy 0.122056 Eh
Thermal correction to Gibbs Free Energy 0.074026 Eh
Sum of electronic and zero-point Energies -504.584304 Eh
Sum of electronic and thermal Energies -504.573976 Eh
Sum of electronic and thermal Enthalpies -504.573032 Eh
Sum of electronic and thermal Free Energies -504.621062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1355 -1.1400 0.0011 1.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4131 -71.7977 -64.0298 -13.5457 -0.1130 0.0125

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