GENERAL INFO

Title: 000261063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N4O2
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: -944.542583452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0597 6.6348 -0.0523 12.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3634 -126.6239 -120.3852 -1.9178 -0.1478 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -944.542581459 Eh
Zero-point correction 0.198531 Eh
Thermal correction to Energy 0.214995 Eh
Thermal correction to Enthalpy 0.215939 Eh
Thermal correction to Gibbs Free Energy 0.153867 Eh
Sum of electronic and zero-point Energies -944.344051 Eh
Sum of electronic and thermal Energies -944.327587 Eh
Sum of electronic and thermal Enthalpies -944.326642 Eh
Sum of electronic and thermal Free Energies -944.388715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9469 -6.8031 -0.0003 12.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3529 -127.8705 -120.3842 -0.8551 0.0283 0.0065

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