GENERAL INFO

Title: 000291793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6
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: -1100.21223774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 1.4714 0.0004 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7648 -122.7598 -130.0889 -0.0082 0.0534 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1100.21223764 Eh
Zero-point correction 0.243198 Eh
Thermal correction to Energy 0.263586 Eh
Thermal correction to Enthalpy 0.264530 Eh
Thermal correction to Gibbs Free Energy 0.190454 Eh
Sum of electronic and zero-point Energies -1099.969039 Eh
Sum of electronic and thermal Energies -1099.948652 Eh
Sum of electronic and thermal Enthalpies -1099.947708 Eh
Sum of electronic and thermal Free Energies -1100.021783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -1.4714 0.0004 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7648 -123.0458 -130.0889 0.0008 -0.0534 0.0015

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