GENERAL INFO

Title: 000279247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4
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: -602.846797453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 0.0000 0.0000 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2520 -90.6728 -81.5950 0.0002 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -602.846797451 Eh
Zero-point correction 0.141871 Eh
Thermal correction to Energy 0.151092 Eh
Thermal correction to Enthalpy 0.152036 Eh
Thermal correction to Gibbs Free Energy 0.107037 Eh
Sum of electronic and zero-point Energies -602.704927 Eh
Sum of electronic and thermal Energies -602.695706 Eh
Sum of electronic and thermal Enthalpies -602.694762 Eh
Sum of electronic and thermal Free Energies -602.739760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 0.0000 0.0000 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2588 -90.6728 -81.5950 0.0000 0.0004 0.0004

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