GENERAL INFO

Title: 000229823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClN2O5S
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: -1888.21434357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0249 -1.4310 1.9796 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9568 -165.7876 -171.5812 25.8086 3.6152 -10.8833

JOB |

Energies

Energy Value Units
SCF Done: -1888.21425564 Eh
Zero-point correction 0.339601 Eh
Thermal correction to Energy 0.365113 Eh
Thermal correction to Enthalpy 0.366057 Eh
Thermal correction to Gibbs Free Energy 0.281626 Eh
Sum of electronic and zero-point Energies -1887.874654 Eh
Sum of electronic and thermal Energies -1887.849143 Eh
Sum of electronic and thermal Enthalpies -1887.848198 Eh
Sum of electronic and thermal Free Energies -1887.932630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2991 -0.9972 3.2072 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4401 -183.3680 -149.1087 16.6969 15.6568 2.7222

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