GENERAL INFO

Title: 000266772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O2
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: -906.618068801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8897 -1.3991 0.0988 8.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1793 -110.8689 -116.5792 -1.1815 -0.6708 1.0342

JOB |

Energies

Energy Value Units
SCF Done: -906.618070929 Eh
Zero-point correction 0.198152 Eh
Thermal correction to Energy 0.212250 Eh
Thermal correction to Enthalpy 0.213194 Eh
Thermal correction to Gibbs Free Energy 0.156488 Eh
Sum of electronic and zero-point Energies -906.419918 Eh
Sum of electronic and thermal Energies -906.405821 Eh
Sum of electronic and thermal Enthalpies -906.404877 Eh
Sum of electronic and thermal Free Energies -906.461582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8836 1.4343 0.0751 8.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3286 -110.9426 -116.5655 -1.2233 0.9526 -1.0069

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