GENERAL INFO

Title: 000059626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 1 N 3 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: -1425.73465068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0018 -0.6494 1.5049 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1102 -99.2857 -131.3586 0.0124 2.8406 -3.7561

JOB |

Energies

Energy Value Units
SCF Done: -1425.73465978 Eh
Zero-point correction 0.242774 Eh
Thermal correction to Energy 0.264843 Eh
Thermal correction to Enthalpy 0.265787 Eh
Thermal correction to Gibbs Free Energy 0.185099 Eh
Sum of electronic and zero-point Energies -1425.491886 Eh
Sum of electronic and thermal Energies -1425.469817 Eh
Sum of electronic and thermal Enthalpies -1425.468872 Eh
Sum of electronic and thermal Free Energies -1425.549561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0663 0.6019 1.2446 6.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4947 -99.1587 -131.5829 -0.4957 -3.1218 2.9499

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