GENERAL INFO

Title: 000273279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O6
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: -1063.16933897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0026 -1.0953 0.5352 4.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0043 -153.6561 -125.7889 5.7970 -13.3372 8.1706

JOB |

Energies

Energy Value Units
SCF Done: -1063.16932673 Eh
Zero-point correction 0.259451 Eh
Thermal correction to Energy 0.279839 Eh
Thermal correction to Enthalpy 0.280784 Eh
Thermal correction to Gibbs Free Energy 0.206908 Eh
Sum of electronic and zero-point Energies -1062.909876 Eh
Sum of electronic and thermal Energies -1062.889487 Eh
Sum of electronic and thermal Enthalpies -1062.888543 Eh
Sum of electronic and thermal Free Energies -1062.962419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1978 -2.6359 -0.5774 4.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7028 -114.2294 -125.1090 -21.0537 9.8009 -6.4262

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