GENERAL INFO

Title: 000079892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50978
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: -719.110197569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4072 -0.0022 -2.6292 7.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1078 -74.9050 -84.6811 -0.0030 -3.1519 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -719.110194490 Eh
Zero-point correction 0.157275 Eh
Thermal correction to Energy 0.169552 Eh
Thermal correction to Enthalpy 0.170496 Eh
Thermal correction to Gibbs Free Energy 0.117135 Eh
Sum of electronic and zero-point Energies -718.952920 Eh
Sum of electronic and thermal Energies -718.940643 Eh
Sum of electronic and thermal Enthalpies -718.939698 Eh
Sum of electronic and thermal Free Energies -718.993060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3521 0.0030 -2.7799 7.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6161 -74.9052 -84.4155 0.0029 -3.1406 0.0032

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