GENERAL INFO

Title: 000206681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123918
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: -527.938027351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 -0.7908 0.0022 1.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2460 -65.3678 -75.3881 -4.7224 0.0243 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -527.938016823 Eh
Zero-point correction 0.152797 Eh
Thermal correction to Energy 0.162760 Eh
Thermal correction to Enthalpy 0.163704 Eh
Thermal correction to Gibbs Free Energy 0.117299 Eh
Sum of electronic and zero-point Energies -527.785220 Eh
Sum of electronic and thermal Energies -527.775257 Eh
Sum of electronic and thermal Enthalpies -527.774312 Eh
Sum of electronic and thermal Free Energies -527.820718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0322 -0.7713 0.0024 1.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2127 -65.5582 -75.3882 -4.1933 0.0205 0.0191

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