GENERAL INFO

Title: 000298338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClN2O3
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: -1029.73357393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 2.4013 0.6621 2.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7120 -76.8895 -78.9218 12.7125 6.0914 -3.6805

JOB |

Energies

Energy Value Units
SCF Done: -1029.73354230 Eh
Zero-point correction 0.178088 Eh
Thermal correction to Energy 0.191961 Eh
Thermal correction to Enthalpy 0.192905 Eh
Thermal correction to Gibbs Free Energy 0.134430 Eh
Sum of electronic and zero-point Energies -1029.555455 Eh
Sum of electronic and thermal Energies -1029.541581 Eh
Sum of electronic and thermal Enthalpies -1029.540637 Eh
Sum of electronic and thermal Free Energies -1029.599112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7851 2.4292 0.1456 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6001 -77.1465 -77.3831 14.1617 3.7442 -3.7078

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