GENERAL INFO

Title: 000297214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O6
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: -1060.74982307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8732 -0.4805 0.0480 6.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0345 -146.0870 -112.8495 -2.8289 4.4106 1.2662

JOB |

Energies

Energy Value Units
SCF Done: -1060.74983850 Eh
Zero-point correction 0.214946 Eh
Thermal correction to Energy 0.233240 Eh
Thermal correction to Enthalpy 0.234184 Eh
Thermal correction to Gibbs Free Energy 0.165353 Eh
Sum of electronic and zero-point Energies -1060.534893 Eh
Sum of electronic and thermal Energies -1060.516599 Eh
Sum of electronic and thermal Enthalpies -1060.515655 Eh
Sum of electronic and thermal Free Energies -1060.584486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8726 0.4796 0.1110 6.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9556 -146.0377 -112.8323 -2.7203 -4.5067 -1.8323

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