GENERAL INFO

Title: 000173527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 N 2 O 3
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: -1029.72054606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6403 -0.1837 2.5417 2.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2872 -78.2928 -80.6405 4.5664 -2.0121 5.0592

JOB |

Energies

Energy Value Units
SCF Done: -1029.72055638 Eh
Zero-point correction 0.177739 Eh
Thermal correction to Energy 0.191556 Eh
Thermal correction to Enthalpy 0.192500 Eh
Thermal correction to Gibbs Free Energy 0.135357 Eh
Sum of electronic and zero-point Energies -1029.542817 Eh
Sum of electronic and thermal Energies -1029.529001 Eh
Sum of electronic and thermal Enthalpies -1029.528057 Eh
Sum of electronic and thermal Free Energies -1029.585199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2365 0.9015 2.1359 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2801 -81.3872 -77.9924 6.4550 1.2065 -3.9345

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