GENERAL INFO

Title: 000276793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174460
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: -830.448060742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3360 -10.3165 -0.5898 10.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0886 -105.9633 -105.5488 11.7806 0.9142 -0.4053

JOB |

Energies

Energy Value Units
SCF Done: -830.448056858 Eh
Zero-point correction 0.185186 Eh
Thermal correction to Energy 0.199149 Eh
Thermal correction to Enthalpy 0.200093 Eh
Thermal correction to Gibbs Free Energy 0.142717 Eh
Sum of electronic and zero-point Energies -830.262871 Eh
Sum of electronic and thermal Energies -830.248908 Eh
Sum of electronic and thermal Enthalpies -830.247964 Eh
Sum of electronic and thermal Free Energies -830.305340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1970 -10.3501 0.0367 10.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8843 -106.3593 -105.4952 12.2963 0.1674 -0.0897

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