GENERAL INFO

Title: 000010800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -754.901957338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9731 7.7263 0.0004 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0783 -72.5864 -78.1371 6.6484 0.0094 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -754.901949891 Eh
Zero-point correction 0.131761 Eh
Thermal correction to Energy 0.143404 Eh
Thermal correction to Enthalpy 0.144348 Eh
Thermal correction to Gibbs Free Energy 0.093761 Eh
Sum of electronic and zero-point Energies -754.770189 Eh
Sum of electronic and thermal Energies -754.758546 Eh
Sum of electronic and thermal Enthalpies -754.757602 Eh
Sum of electronic and thermal Free Energies -754.808189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1844 7.6968 0.0004 7.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7405 -73.2533 -78.1373 7.3915 0.0094 -0.0005

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