GENERAL INFO

Title: 000072247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -874.037652694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8883 2.1976 3.3023 5.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5230 -107.3936 -99.7462 13.1790 6.7593 2.8301

JOB |

Energies

Energy Value Units
SCF Done: -874.037672673 Eh
Zero-point correction 0.242353 Eh
Thermal correction to Energy 0.258960 Eh
Thermal correction to Enthalpy 0.259904 Eh
Thermal correction to Gibbs Free Energy 0.197140 Eh
Sum of electronic and zero-point Energies -873.795320 Eh
Sum of electronic and thermal Energies -873.778713 Eh
Sum of electronic and thermal Enthalpies -873.777768 Eh
Sum of electronic and thermal Free Energies -873.840533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0244 -1.8797 3.3350 5.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2802 -107.9604 -99.5268 12.7495 -8.1674 -1.9139

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