GENERAL INFO

Title: 000229078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N5O4
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: -843.407122634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4781 9.9181 -1.7041 11.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8761 -99.2746 -93.1139 -27.7588 -4.9983 4.1288

JOB |

Energies

Energy Value Units
SCF Done: -843.407135751 Eh
Zero-point correction 0.134349 Eh
Thermal correction to Energy 0.148166 Eh
Thermal correction to Enthalpy 0.149110 Eh
Thermal correction to Gibbs Free Energy 0.092707 Eh
Sum of electronic and zero-point Energies -843.272787 Eh
Sum of electronic and thermal Energies -843.258970 Eh
Sum of electronic and thermal Enthalpies -843.258026 Eh
Sum of electronic and thermal Free Energies -843.314429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7065 -9.8581 1.0347 11.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2578 -101.3912 -92.9126 26.2865 6.8347 2.6621

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