GENERAL INFO

Title: 000220949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133024
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: -1058.38577070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0542 4.6420 -0.0007 7.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5614 -136.1752 -122.0650 -11.5825 -0.0063 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1058.38577030 Eh
Zero-point correction 0.172120 Eh
Thermal correction to Energy 0.188381 Eh
Thermal correction to Enthalpy 0.189325 Eh
Thermal correction to Gibbs Free Energy 0.126392 Eh
Sum of electronic and zero-point Energies -1058.213651 Eh
Sum of electronic and thermal Energies -1058.197389 Eh
Sum of electronic and thermal Enthalpies -1058.196445 Eh
Sum of electronic and thermal Free Energies -1058.259378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0353 -4.6665 -0.0007 7.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7928 -135.8414 -122.0650 -12.1704 0.0064 0.0007

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