GENERAL INFO

Title: 000095778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60656
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: -527.964633501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8801 -0.5362 -0.0002 1.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1892 -60.1521 -75.2908 6.9630 0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -527.964633433 Eh
Zero-point correction 0.154064 Eh
Thermal correction to Energy 0.163859 Eh
Thermal correction to Enthalpy 0.164803 Eh
Thermal correction to Gibbs Free Energy 0.118302 Eh
Sum of electronic and zero-point Energies -527.810570 Eh
Sum of electronic and thermal Energies -527.800775 Eh
Sum of electronic and thermal Enthalpies -527.799830 Eh
Sum of electronic and thermal Free Energies -527.846332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8929 0.5145 -0.0002 1.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7197 -60.4884 -75.2909 6.8723 -0.0013 -0.0001

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