GENERAL INFO

Title: 000276794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O2
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: -830.440243544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2732 -1.5303 4.7300 8.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5249 -109.1870 -95.7485 -36.0843 -21.4928 3.9598

JOB |

Energies

Energy Value Units
SCF Done: -830.440263769 Eh
Zero-point correction 0.182463 Eh
Thermal correction to Energy 0.197880 Eh
Thermal correction to Enthalpy 0.198824 Eh
Thermal correction to Gibbs Free Energy 0.138725 Eh
Sum of electronic and zero-point Energies -830.257801 Eh
Sum of electronic and thermal Energies -830.242383 Eh
Sum of electronic and thermal Enthalpies -830.241439 Eh
Sum of electronic and thermal Free Energies -830.301539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6674 0.1431 4.4255 8.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3698 -104.5464 -102.0962 -41.0851 11.1035 -3.9206

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