GENERAL INFO

Title: 000254339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O6
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: -1062.20807572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7977 4.7278 -0.6284 8.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7776 -106.9478 -122.7931 -1.1862 12.4731 -14.0534

JOB |

Energies

Energy Value Units
SCF Done: -1062.20807191 Eh
Zero-point correction 0.240084 Eh
Thermal correction to Energy 0.259497 Eh
Thermal correction to Enthalpy 0.260441 Eh
Thermal correction to Gibbs Free Energy 0.189966 Eh
Sum of electronic and zero-point Energies -1061.967988 Eh
Sum of electronic and thermal Energies -1061.948575 Eh
Sum of electronic and thermal Enthalpies -1061.947631 Eh
Sum of electronic and thermal Free Energies -1062.018106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1604 -5.4641 -1.0747 8.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4579 -108.3775 -122.1272 -0.8363 -14.0260 13.0620

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