GENERAL INFO

Title: 000270007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173987
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: -527.901918616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8364 2.4599 -0.0397 7.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1586 -63.7103 -72.4110 5.1904 0.3492 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -527.901918911 Eh
Zero-point correction 0.150308 Eh
Thermal correction to Energy 0.158601 Eh
Thermal correction to Enthalpy 0.159545 Eh
Thermal correction to Gibbs Free Energy 0.116518 Eh
Sum of electronic and zero-point Energies -527.751611 Eh
Sum of electronic and thermal Energies -527.743318 Eh
Sum of electronic and thermal Enthalpies -527.742374 Eh
Sum of electronic and thermal Free Energies -527.785401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8407 2.4477 0.0560 7.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1745 -63.7356 -72.4095 -5.3934 0.3185 -0.0218

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