GENERAL INFO

Title: 000251922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O7
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: -1059.86348029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8952 -3.2174 -0.5958 11.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5537 -121.3874 -111.7299 -4.8183 -2.5912 -1.3561

JOB |

Energies

Energy Value Units
SCF Done: -1059.86345070 Eh
Zero-point correction 0.207763 Eh
Thermal correction to Energy 0.226957 Eh
Thermal correction to Enthalpy 0.227901 Eh
Thermal correction to Gibbs Free Energy 0.159204 Eh
Sum of electronic and zero-point Energies -1059.655688 Eh
Sum of electronic and thermal Energies -1059.636494 Eh
Sum of electronic and thermal Enthalpies -1059.635549 Eh
Sum of electronic and thermal Free Energies -1059.704246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5102 10.4031 -0.9264 11.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1757 -117.1249 -112.2867 -2.6442 3.3953 2.0329

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