GENERAL INFO

Title: 000191471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 4 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: -941.474025611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1018 0.4838 -0.3342 4.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3555 -117.6965 -111.4980 5.0936 -2.6752 6.5038

JOB |

Energies

Energy Value Units
SCF Done: -941.474015761 Eh
Zero-point correction 0.160706 Eh
Thermal correction to Energy 0.175449 Eh
Thermal correction to Enthalpy 0.176393 Eh
Thermal correction to Gibbs Free Energy 0.118246 Eh
Sum of electronic and zero-point Energies -941.313309 Eh
Sum of electronic and thermal Energies -941.298567 Eh
Sum of electronic and thermal Enthalpies -941.297623 Eh
Sum of electronic and thermal Free Energies -941.355770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0804 -0.7218 0.0011 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6058 -122.0607 -107.3976 -4.3598 0.0117 0.0019

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