GENERAL INFO

Title: 000152258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -641.881255190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 -0.6097 -1.1777 3.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6442 -65.3667 -70.9510 10.3903 -0.8489 -4.4150

JOB |

Energies

Energy Value Units
SCF Done: -641.881254342 Eh
Zero-point correction 0.123681 Eh
Thermal correction to Energy 0.134956 Eh
Thermal correction to Enthalpy 0.135900 Eh
Thermal correction to Gibbs Free Energy 0.085497 Eh
Sum of electronic and zero-point Energies -641.757573 Eh
Sum of electronic and thermal Energies -641.746298 Eh
Sum of electronic and thermal Enthalpies -641.745354 Eh
Sum of electronic and thermal Free Energies -641.795758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 -0.5511 -1.1503 3.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4478 -65.4212 -71.1627 10.3840 -0.9807 -4.4040

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