GENERAL INFO

Title: 000084131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55067
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: -719.005649875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -2.9516 0.8238 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2498 -71.5708 -81.0963 0.0053 0.0006 -4.5877

JOB |

Energies

Energy Value Units
SCF Done: -719.005652056 Eh
Zero-point correction 0.156777 Eh
Thermal correction to Energy 0.169298 Eh
Thermal correction to Enthalpy 0.170242 Eh
Thermal correction to Gibbs Free Energy 0.117092 Eh
Sum of electronic and zero-point Energies -718.848875 Eh
Sum of electronic and thermal Energies -718.836355 Eh
Sum of electronic and thermal Enthalpies -718.835410 Eh
Sum of electronic and thermal Free Energies -718.888560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -2.8763 1.0578 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2492 -72.1043 -80.3117 -0.0043 0.0019 -5.3246

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