GENERAL INFO

Title: 000279626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6
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: -828.743437061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.3606 0.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2073 -122.2566 -102.9669 15.3826 0.0060 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -828.743459004 Eh
Zero-point correction 0.214871 Eh
Thermal correction to Energy 0.228653 Eh
Thermal correction to Enthalpy 0.229598 Eh
Thermal correction to Gibbs Free Energy 0.172428 Eh
Sum of electronic and zero-point Energies -828.528588 Eh
Sum of electronic and thermal Energies -828.514806 Eh
Sum of electronic and thermal Enthalpies -828.513861 Eh
Sum of electronic and thermal Free Energies -828.571031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3607 0.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0202 -120.4424 -102.8722 -16.8584 0.0000 0.0000

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