GENERAL INFO

Title: 000250661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8N4O2
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: -982.733417391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4000 -141.0838 -127.3967 -4.6914 -0.0016 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -982.733422577 Eh
Zero-point correction 0.209168 Eh
Thermal correction to Energy 0.224130 Eh
Thermal correction to Enthalpy 0.225074 Eh
Thermal correction to Gibbs Free Energy 0.167001 Eh
Sum of electronic and zero-point Energies -982.524255 Eh
Sum of electronic and thermal Energies -982.509293 Eh
Sum of electronic and thermal Enthalpies -982.508349 Eh
Sum of electronic and thermal Free Energies -982.566422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3402 -141.1437 -127.3968 4.2931 0.0016 0.0006

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