GENERAL INFO

Title: 000258337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O6
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: -1098.84291674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7866 -0.4772 0.1763 5.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0380 -133.1917 -137.3232 -0.2154 0.7080 9.6106

JOB |

Energies

Energy Value Units
SCF Done: -1098.84294714 Eh
Zero-point correction 0.220463 Eh
Thermal correction to Energy 0.239869 Eh
Thermal correction to Enthalpy 0.240813 Eh
Thermal correction to Gibbs Free Energy 0.168852 Eh
Sum of electronic and zero-point Energies -1098.622484 Eh
Sum of electronic and thermal Energies -1098.603078 Eh
Sum of electronic and thermal Enthalpies -1098.602134 Eh
Sum of electronic and thermal Free Energies -1098.674095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7925 0.4267 0.0031 5.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5284 -145.0996 -125.4600 0.8098 -0.1791 -0.2044

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