GENERAL INFO

Title: 000206682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123917
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: -527.929260195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7019 -0.1753 0.0133 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2231 -66.9217 -75.3520 12.4579 -0.2342 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -527.929260123 Eh
Zero-point correction 0.152648 Eh
Thermal correction to Energy 0.162733 Eh
Thermal correction to Enthalpy 0.163677 Eh
Thermal correction to Gibbs Free Energy 0.116587 Eh
Sum of electronic and zero-point Energies -527.776612 Eh
Sum of electronic and thermal Energies -527.766527 Eh
Sum of electronic and thermal Enthalpies -527.765583 Eh
Sum of electronic and thermal Free Energies -527.812673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7051 -0.0824 0.0163 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1231 -67.5393 -75.3534 11.9324 -0.0840 -0.0050

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