GENERAL INFO

Title: 000212817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N6
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: -637.365606965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9460 -1.9519 0.0018 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7590 -65.0010 -85.0834 2.8954 0.0056 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -637.365608645 Eh
Zero-point correction 0.164420 Eh
Thermal correction to Energy 0.175784 Eh
Thermal correction to Enthalpy 0.176728 Eh
Thermal correction to Gibbs Free Energy 0.126280 Eh
Sum of electronic and zero-point Energies -637.201189 Eh
Sum of electronic and thermal Energies -637.189825 Eh
Sum of electronic and thermal Enthalpies -637.188881 Eh
Sum of electronic and thermal Free Energies -637.239328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9358 1.9568 0.0018 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8795 -65.0303 -85.0834 3.0041 -0.0054 0.0009

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