GENERAL INFO

Title: 000173500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 N 6 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: -2090.17743844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4476 1.9385 -3.0692 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1260 -181.3560 -155.0634 10.2325 -1.5758 -6.0847

JOB |

Energies

Energy Value Units
SCF Done: -2090.17737503 Eh
Zero-point correction 0.312919 Eh
Thermal correction to Energy 0.339357 Eh
Thermal correction to Enthalpy 0.340301 Eh
Thermal correction to Gibbs Free Energy 0.249830 Eh
Sum of electronic and zero-point Energies -2089.864456 Eh
Sum of electronic and thermal Energies -2089.838018 Eh
Sum of electronic and thermal Enthalpies -2089.837074 Eh
Sum of electronic and thermal Free Energies -2089.927545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5864 2.0998 -2.8895 3.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3781 -178.7002 -155.8110 11.7800 -2.9009 -6.9890

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