GENERAL INFO

Title: 000187821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 3
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: -642.652089543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2294 -4.5801 -0.8625 7.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9086 -78.3176 -75.0379 8.5954 1.4625 0.1628

JOB |

Energies

Energy Value Units
SCF Done: -642.652085029 Eh
Zero-point correction 0.128579 Eh
Thermal correction to Energy 0.139869 Eh
Thermal correction to Enthalpy 0.140813 Eh
Thermal correction to Gibbs Free Energy 0.089818 Eh
Sum of electronic and zero-point Energies -642.523506 Eh
Sum of electronic and thermal Energies -642.512216 Eh
Sum of electronic and thermal Enthalpies -642.511272 Eh
Sum of electronic and thermal Free Energies -642.562267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8169 6.1092 0.0441 7.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7653 -74.1143 -75.1755 -5.1778 -1.0124 0.6963

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