GENERAL INFO

Title: 000293240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190729
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: -1063.16805742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9091 0.8488 1.9778 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6382 -129.0759 -127.8428 20.6192 -4.6089 0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1063.16803712 Eh
Zero-point correction 0.255810 Eh
Thermal correction to Energy 0.277799 Eh
Thermal correction to Enthalpy 0.278743 Eh
Thermal correction to Gibbs Free Energy 0.203415 Eh
Sum of electronic and zero-point Energies -1062.912227 Eh
Sum of electronic and thermal Energies -1062.890238 Eh
Sum of electronic and thermal Enthalpies -1062.889294 Eh
Sum of electronic and thermal Free Energies -1062.964622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8098 1.0965 1.8973 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5946 -126.6923 -128.2986 20.4062 -6.6273 0.4277

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