GENERAL INFO

Title: 000024884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 5
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: -794.128561867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5606 -3.5583 -1.8866 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4567 -86.0702 -82.8731 5.9815 4.7124 0.0704

JOB |

Energies

Energy Value Units
SCF Done: -794.128532322 Eh
Zero-point correction 0.159787 Eh
Thermal correction to Energy 0.173600 Eh
Thermal correction to Enthalpy 0.174545 Eh
Thermal correction to Gibbs Free Energy 0.116931 Eh
Sum of electronic and zero-point Energies -793.968746 Eh
Sum of electronic and thermal Energies -793.954932 Eh
Sum of electronic and thermal Enthalpies -793.953988 Eh
Sum of electronic and thermal Free Energies -794.011601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3887 4.1368 0.5484 5.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7473 -85.2488 -83.1988 -5.6769 -1.3439 1.6013

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