GENERAL INFO

Title: 000233726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N2O6
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: -1058.40607835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.0571 0.0022 7.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0243 -120.3348 -116.9162 -0.0006 -0.0121 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1058.40607835 Eh
Zero-point correction 0.172972 Eh
Thermal correction to Energy 0.188899 Eh
Thermal correction to Enthalpy 0.189844 Eh
Thermal correction to Gibbs Free Energy 0.128356 Eh
Sum of electronic and zero-point Energies -1058.233107 Eh
Sum of electronic and thermal Energies -1058.217179 Eh
Sum of electronic and thermal Enthalpies -1058.216235 Eh
Sum of electronic and thermal Free Energies -1058.277722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.0571 0.0036 7.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0243 -119.9327 -116.9162 -0.0001 -0.0117 -0.0034

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