GENERAL INFO

Title: 000013712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 5
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: -834.777171341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4916 -0.6126 3.6663 6.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3585 -86.9045 -93.7938 -5.9736 14.2859 -2.0469

JOB |

Energies

Energy Value Units
SCF Done: -834.777135792 Eh
Zero-point correction 0.214572 Eh
Thermal correction to Energy 0.229373 Eh
Thermal correction to Enthalpy 0.230317 Eh
Thermal correction to Gibbs Free Energy 0.172309 Eh
Sum of electronic and zero-point Energies -834.562564 Eh
Sum of electronic and thermal Energies -834.547763 Eh
Sum of electronic and thermal Enthalpies -834.546819 Eh
Sum of electronic and thermal Free Energies -834.604827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3503 0.8056 3.8345 6.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1507 -86.6683 -93.4039 -2.3813 -12.9756 3.5094

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