GENERAL INFO

Title: 000100810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 6 O 4
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: -898.443295139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -4.0269 -3.8691 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8847 -110.7353 -89.4864 -0.0401 0.0821 2.3569

JOB |

Energies

Energy Value Units
SCF Done: -898.443292820 Eh
Zero-point correction 0.149934 Eh
Thermal correction to Energy 0.163161 Eh
Thermal correction to Enthalpy 0.164105 Eh
Thermal correction to Gibbs Free Energy 0.107591 Eh
Sum of electronic and zero-point Energies -898.293359 Eh
Sum of electronic and thermal Energies -898.280132 Eh
Sum of electronic and thermal Enthalpies -898.279187 Eh
Sum of electronic and thermal Free Energies -898.335702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -4.0426 3.8526 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8851 -110.3777 -89.5960 0.0209 0.0240 -2.5572

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