GENERAL INFO

Title: 000206684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4
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: -527.931023819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5299 -2.2664 0.0257 5.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1865 -59.9459 -75.3780 4.9916 -0.0839 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -527.931020251 Eh
Zero-point correction 0.152775 Eh
Thermal correction to Energy 0.162801 Eh
Thermal correction to Enthalpy 0.163745 Eh
Thermal correction to Gibbs Free Energy 0.116925 Eh
Sum of electronic and zero-point Energies -527.778245 Eh
Sum of electronic and thermal Energies -527.768220 Eh
Sum of electronic and thermal Enthalpies -527.767276 Eh
Sum of electronic and thermal Free Energies -527.814095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5668 -2.1743 0.0107 5.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8870 -60.2486 -75.3784 4.6990 -0.0552 0.0005

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