GENERAL INFO

Title: 000282333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N6
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: -713.472038106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 2.5216 -3.1394 4.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5464 -91.2806 -92.3360 -3.6062 2.5185 -4.4205

JOB |

Energies

Energy Value Units
SCF Done: -713.472032047 Eh
Zero-point correction 0.175053 Eh
Thermal correction to Energy 0.188251 Eh
Thermal correction to Enthalpy 0.189195 Eh
Thermal correction to Gibbs Free Energy 0.134688 Eh
Sum of electronic and zero-point Energies -713.296979 Eh
Sum of electronic and thermal Energies -713.283781 Eh
Sum of electronic and thermal Enthalpies -713.282837 Eh
Sum of electronic and thermal Free Energies -713.337344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6886 -3.9102 -0.0454 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5693 -86.3174 -96.1054 -6.2074 -0.1521 -0.3353

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