GENERAL INFO

Title: 000138035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 4
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: -719.205005728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7067 -93.3208 -93.2973 -0.0066 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -719.205005979 Eh
Zero-point correction 0.158672 Eh
Thermal correction to Energy 0.171130 Eh
Thermal correction to Enthalpy 0.172074 Eh
Thermal correction to Gibbs Free Energy 0.118157 Eh
Sum of electronic and zero-point Energies -719.046334 Eh
Sum of electronic and thermal Energies -719.033876 Eh
Sum of electronic and thermal Enthalpies -719.032932 Eh
Sum of electronic and thermal Free Energies -719.086849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7067 -93.3208 -93.2973 -0.0010 0.0001 0.0000

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