GENERAL INFO

Title: 000273741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClN2O3S
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: -1350.22135420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5310 -0.7238 2.5425 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6638 -87.4877 -76.4316 -5.3528 7.9495 -1.8961

JOB |

Energies

Energy Value Units
SCF Done: -1350.22135008 Eh
Zero-point correction 0.142724 Eh
Thermal correction to Energy 0.156468 Eh
Thermal correction to Enthalpy 0.157412 Eh
Thermal correction to Gibbs Free Energy 0.100090 Eh
Sum of electronic and zero-point Energies -1350.078626 Eh
Sum of electronic and thermal Energies -1350.064882 Eh
Sum of electronic and thermal Enthalpies -1350.063938 Eh
Sum of electronic and thermal Free Energies -1350.121260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2462 1.3871 2.6442 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5134 -84.1413 -80.8782 1.3141 11.1369 4.9662

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