GENERAL INFO

Title: 000241678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147008
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: -1062.18153621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0284 -0.2917 -0.0009 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3700 -120.9138 -126.3024 28.1830 -26.2110 1.9733

JOB |

Energies

Energy Value Units
SCF Done: -1062.18152101 Eh
Zero-point correction 0.238699 Eh
Thermal correction to Energy 0.259004 Eh
Thermal correction to Enthalpy 0.259948 Eh
Thermal correction to Gibbs Free Energy 0.184781 Eh
Sum of electronic and zero-point Energies -1061.942822 Eh
Sum of electronic and thermal Energies -1061.922517 Eh
Sum of electronic and thermal Enthalpies -1061.921573 Eh
Sum of electronic and thermal Free Energies -1061.996740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0343 0.2201 -0.1116 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9841 -125.1826 -122.3067 38.5127 4.5103 -2.1108

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