GENERAL INFO

Title: 000119206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89207
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: -828.851906588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -4.4878 -1.2959 4.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9434 -69.8143 -86.5971 0.0043 -0.0113 -5.9853

JOB |

Energies

Energy Value Units
SCF Done: -828.851907514 Eh
Zero-point correction 0.113616 Eh
Thermal correction to Energy 0.126361 Eh
Thermal correction to Enthalpy 0.127305 Eh
Thermal correction to Gibbs Free Energy 0.071540 Eh
Sum of electronic and zero-point Energies -828.738291 Eh
Sum of electronic and thermal Energies -828.725547 Eh
Sum of electronic and thermal Enthalpies -828.724603 Eh
Sum of electronic and thermal Free Energies -828.780368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 4.4573 -1.3973 4.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9435 -69.0928 -86.9284 -0.0049 0.0073 5.6361

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