GENERAL INFO

Title: 000011763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 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: -884.016593519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6878 7.4356 0.0023 7.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3585 -84.2696 -100.4877 4.9876 -0.0023 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -884.016603483 Eh
Zero-point correction 0.127251 Eh
Thermal correction to Energy 0.139720 Eh
Thermal correction to Enthalpy 0.140664 Eh
Thermal correction to Gibbs Free Energy 0.087498 Eh
Sum of electronic and zero-point Energies -883.889352 Eh
Sum of electronic and thermal Energies -883.876883 Eh
Sum of electronic and thermal Enthalpies -883.875939 Eh
Sum of electronic and thermal Free Energies -883.929105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9652 7.3295 -0.0023 7.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0434 -84.2987 -100.4880 -5.5138 -0.0022 -0.0139

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