GENERAL INFO

Title: 000013273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 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: -847.078709382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7642 -7.6700 0.0093 7.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6902 -93.2517 -90.1396 -0.5846 0.0413 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -847.078709799 Eh
Zero-point correction 0.132461 Eh
Thermal correction to Energy 0.145769 Eh
Thermal correction to Enthalpy 0.146713 Eh
Thermal correction to Gibbs Free Energy 0.090118 Eh
Sum of electronic and zero-point Energies -846.946248 Eh
Sum of electronic and thermal Energies -846.932941 Eh
Sum of electronic and thermal Enthalpies -846.931997 Eh
Sum of electronic and thermal Free Energies -846.988592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7391 7.6757 -0.0001 7.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7404 -92.6640 -90.1396 0.4850 0.0036 -0.0037

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