GENERAL INFO

Title: 000025089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17732
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: -719.111650144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9989 3.6203 -0.0099 7.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3485 -82.7221 -81.7475 7.0637 -0.0310 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -719.111649856 Eh
Zero-point correction 0.157977 Eh
Thermal correction to Energy 0.170594 Eh
Thermal correction to Enthalpy 0.171538 Eh
Thermal correction to Gibbs Free Energy 0.117327 Eh
Sum of electronic and zero-point Energies -718.953673 Eh
Sum of electronic and thermal Energies -718.941056 Eh
Sum of electronic and thermal Enthalpies -718.940112 Eh
Sum of electronic and thermal Free Energies -718.994323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0036 3.6112 0.0114 7.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6406 -82.4774 -81.7476 -7.1721 -0.0224 0.0164

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