GENERAL INFO

Title: 000279219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4
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: -529.149316739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0072 -5.2940 -0.0004 7.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6865 -73.3867 -74.2881 3.3452 -0.0034 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -529.149318746 Eh
Zero-point correction 0.173976 Eh
Thermal correction to Energy 0.185494 Eh
Thermal correction to Enthalpy 0.186438 Eh
Thermal correction to Gibbs Free Energy 0.137244 Eh
Sum of electronic and zero-point Energies -528.975343 Eh
Sum of electronic and thermal Energies -528.963825 Eh
Sum of electronic and thermal Enthalpies -528.962881 Eh
Sum of electronic and thermal Free Energies -529.012075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0892 5.2152 0.0004 7.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1207 -74.1838 -74.2880 -4.3847 0.0022 0.0015

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