GENERAL INFO

Title: 000285927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O6
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: -873.085436820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8774 -0.5256 1.5713 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1414 -79.6009 -91.9781 -2.7701 -0.8733 -0.5600

JOB |

Energies

Energy Value Units
SCF Done: -873.085418093 Eh
Zero-point correction 0.230784 Eh
Thermal correction to Energy 0.249806 Eh
Thermal correction to Enthalpy 0.250750 Eh
Thermal correction to Gibbs Free Energy 0.182195 Eh
Sum of electronic and zero-point Energies -872.854634 Eh
Sum of electronic and thermal Energies -872.835612 Eh
Sum of electronic and thermal Enthalpies -872.834668 Eh
Sum of electronic and thermal Free Energies -872.903223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 -0.5898 -1.5702 1.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0082 -79.6483 -92.1073 2.8383 -0.9198 0.0463

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