GENERAL INFO

Title: 000065087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4
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: -528.007549183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -2.7039 -0.0233 2.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7653 -55.8652 -75.3300 2.9125 0.4999 0.1851

JOB |

Energies

Energy Value Units
SCF Done: -528.007550224 Eh
Zero-point correction 0.154734 Eh
Thermal correction to Energy 0.164327 Eh
Thermal correction to Enthalpy 0.165271 Eh
Thermal correction to Gibbs Free Energy 0.120312 Eh
Sum of electronic and zero-point Energies -527.852817 Eh
Sum of electronic and thermal Energies -527.843223 Eh
Sum of electronic and thermal Enthalpies -527.842279 Eh
Sum of electronic and thermal Free Energies -527.887238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 2.7039 0.0126 2.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8125 -55.9462 -75.3426 -2.9658 0.0104 0.0493

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