GENERAL INFO

Title: 000215375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O4
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: -904.574168669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3383 5.9253 0.0006 9.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7218 -97.5867 -105.2585 -3.3719 -0.0011 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -904.574166059 Eh
Zero-point correction 0.179899 Eh
Thermal correction to Energy 0.194357 Eh
Thermal correction to Enthalpy 0.195301 Eh
Thermal correction to Gibbs Free Energy 0.136429 Eh
Sum of electronic and zero-point Energies -904.394267 Eh
Sum of electronic and thermal Energies -904.379809 Eh
Sum of electronic and thermal Enthalpies -904.378865 Eh
Sum of electronic and thermal Free Energies -904.437737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3547 5.9049 0.0006 9.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4816 -97.7371 -105.2585 -3.4541 -0.0016 0.0013

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