GENERAL INFO

Title: 000272196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171453
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: -830.386629642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6598 1.5547 -0.0006 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6852 -97.8319 -105.6480 11.5289 -0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -830.386628742 Eh
Zero-point correction 0.184025 Eh
Thermal correction to Energy 0.197403 Eh
Thermal correction to Enthalpy 0.198347 Eh
Thermal correction to Gibbs Free Energy 0.142640 Eh
Sum of electronic and zero-point Energies -830.202604 Eh
Sum of electronic and thermal Energies -830.189226 Eh
Sum of electronic and thermal Enthalpies -830.188282 Eh
Sum of electronic and thermal Free Energies -830.243988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6637 1.5454 0.0006 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1028 -97.7229 -105.6480 -11.2934 -0.0007 0.0008

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