GENERAL INFO

Title: 000125081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 6
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: -873.068911531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1853 -4.1090 -5.1784 8.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7096 -94.4767 -96.7092 3.7049 5.9596 11.5001

JOB |

Energies

Energy Value Units
SCF Done: -873.068858639 Eh
Zero-point correction 0.231208 Eh
Thermal correction to Energy 0.248392 Eh
Thermal correction to Enthalpy 0.249336 Eh
Thermal correction to Gibbs Free Energy 0.185551 Eh
Sum of electronic and zero-point Energies -872.837650 Eh
Sum of electronic and thermal Energies -872.820467 Eh
Sum of electronic and thermal Enthalpies -872.819523 Eh
Sum of electronic and thermal Free Energies -872.883307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4995 3.9718 4.9567 8.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2652 -97.3027 -93.7810 -1.6530 -7.2575 10.8128

Report data Creative Commons License
This HTML file Creative Commons License