GENERAL INFO

Title: 000184497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 1 O 4
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: -1049.56729807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4107 2.8915 -0.0912 3.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0595 -72.2067 -80.3167 9.7583 6.6057 -1.7173

JOB |

Energies

Energy Value Units
SCF Done: -1049.56729542 Eh
Zero-point correction 0.165500 Eh
Thermal correction to Energy 0.179272 Eh
Thermal correction to Enthalpy 0.180216 Eh
Thermal correction to Gibbs Free Energy 0.122366 Eh
Sum of electronic and zero-point Energies -1049.401795 Eh
Sum of electronic and thermal Energies -1049.388023 Eh
Sum of electronic and thermal Enthalpies -1049.387079 Eh
Sum of electronic and thermal Free Energies -1049.444930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5556 -1.2333 0.1351 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1308 -62.0561 -81.0608 3.9086 -6.3428 -1.8628

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