GENERAL INFO

Title: 000160896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 1 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: -935.150350832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5900 -1.4544 -1.1890 4.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6169 -58.5565 -68.3183 -6.4536 -6.8800 -1.6557

JOB |

Energies

Energy Value Units
SCF Done: -935.150348153 Eh
Zero-point correction 0.132254 Eh
Thermal correction to Energy 0.143594 Eh
Thermal correction to Enthalpy 0.144539 Eh
Thermal correction to Gibbs Free Energy 0.093359 Eh
Sum of electronic and zero-point Energies -935.018094 Eh
Sum of electronic and thermal Energies -935.006754 Eh
Sum of electronic and thermal Enthalpies -935.005810 Eh
Sum of electronic and thermal Free Energies -935.056989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4866 -0.7821 -1.9636 4.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3408 -58.9159 -69.0559 -3.0536 -8.0215 2.2824

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