GENERAL INFO

Title: 000291133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4
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: -642.085961902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9122 -3.3963 -0.3403 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1503 -83.3456 -90.5344 -9.2101 -0.7347 0.5100

JOB |

Energies

Energy Value Units
SCF Done: -642.086010656 Eh
Zero-point correction 0.170464 Eh
Thermal correction to Energy 0.180246 Eh
Thermal correction to Enthalpy 0.181190 Eh
Thermal correction to Gibbs Free Energy 0.134835 Eh
Sum of electronic and zero-point Energies -641.915546 Eh
Sum of electronic and thermal Energies -641.905764 Eh
Sum of electronic and thermal Enthalpies -641.904820 Eh
Sum of electronic and thermal Free Energies -641.951176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 3.3402 -0.0029 4.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5752 -83.9528 -90.5666 -9.3278 -0.0404 -0.0154

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