GENERAL INFO

Title: 000220671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.170081889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5318 -62.3383 -78.6519 -0.0176 0.0006 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -719.170081888 Eh
Zero-point correction 0.158178 Eh
Thermal correction to Energy 0.170119 Eh
Thermal correction to Enthalpy 0.171064 Eh
Thermal correction to Gibbs Free Energy 0.119766 Eh
Sum of electronic and zero-point Energies -719.011904 Eh
Sum of electronic and thermal Energies -718.999962 Eh
Sum of electronic and thermal Enthalpies -718.999018 Eh
Sum of electronic and thermal Free Energies -719.050316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5318 -62.3383 -78.6519 0.0126 0.0006 -0.0011

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