GENERAL INFO

Title: 000011880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 6
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: -828.858666666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4003 3.1860 1.0027 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4979 -89.3664 -85.3412 0.4949 7.4884 4.4292

JOB |

Energies

Energy Value Units
SCF Done: -828.858650520 Eh
Zero-point correction 0.113985 Eh
Thermal correction to Energy 0.126785 Eh
Thermal correction to Enthalpy 0.127729 Eh
Thermal correction to Gibbs Free Energy 0.072891 Eh
Sum of electronic and zero-point Energies -828.744665 Eh
Sum of electronic and thermal Energies -828.731866 Eh
Sum of electronic and thermal Enthalpies -828.730922 Eh
Sum of electronic and thermal Free Energies -828.785759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4849 -3.0583 1.2483 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2455 -90.1824 -85.0099 -0.0255 -7.7874 -3.7476

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