GENERAL INFO

Title: 000274664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169698
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: -830.434906760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7264 -3.6773 0.0020 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2452 -101.9991 -105.7399 2.6840 -0.0085 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -830.434902367 Eh
Zero-point correction 0.183739 Eh
Thermal correction to Energy 0.197687 Eh
Thermal correction to Enthalpy 0.198631 Eh
Thermal correction to Gibbs Free Energy 0.140795 Eh
Sum of electronic and zero-point Energies -830.251163 Eh
Sum of electronic and thermal Energies -830.237216 Eh
Sum of electronic and thermal Enthalpies -830.236272 Eh
Sum of electronic and thermal Free Energies -830.294108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6814 -3.6859 -0.0017 3.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2776 -101.8704 -105.7399 3.0276 -0.0023 -0.0109

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