GENERAL INFO

Title: 000127854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 N 2 O 1
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: -840.092021931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5279 -0.5069 1.3960 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8222 -56.4119 -58.7421 -0.6782 -6.8642 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -840.092013525 Eh
Zero-point correction 0.143122 Eh
Thermal correction to Energy 0.151715 Eh
Thermal correction to Enthalpy 0.152659 Eh
Thermal correction to Gibbs Free Energy 0.108996 Eh
Sum of electronic and zero-point Energies -839.948892 Eh
Sum of electronic and thermal Energies -839.940298 Eh
Sum of electronic and thermal Enthalpies -839.939354 Eh
Sum of electronic and thermal Free Energies -839.983017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2823 0.5774 1.8832 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8014 -56.3925 -56.9903 0.0501 2.7689 -0.2728

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