GENERAL INFO

Title: 000026956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 7
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: -949.268864284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 -0.3851 3.8503 3.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9000 -117.8384 -91.9967 -2.9443 -6.2164 0.4834

JOB |

Energies

Energy Value Units
SCF Done: -949.268824070 Eh
Zero-point correction 0.257680 Eh
Thermal correction to Energy 0.276534 Eh
Thermal correction to Enthalpy 0.277478 Eh
Thermal correction to Gibbs Free Energy 0.209105 Eh
Sum of electronic and zero-point Energies -949.011144 Eh
Sum of electronic and thermal Energies -948.992290 Eh
Sum of electronic and thermal Enthalpies -948.991346 Eh
Sum of electronic and thermal Free Energies -949.059719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 -0.4204 3.8369 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6903 -118.0431 -92.3030 1.1312 -6.1602 -1.4946

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