GENERAL INFO

Title: 000034229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 1 O 2 S 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: -1259.18678291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1851 -0.7803 -1.6163 3.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3107 -68.7521 -78.7076 -4.3379 -11.4838 -3.8765

JOB |

Energies

Energy Value Units
SCF Done: -1259.18672882 Eh
Zero-point correction 0.152520 Eh
Thermal correction to Energy 0.165060 Eh
Thermal correction to Enthalpy 0.166004 Eh
Thermal correction to Gibbs Free Energy 0.110579 Eh
Sum of electronic and zero-point Energies -1259.034209 Eh
Sum of electronic and thermal Energies -1259.021669 Eh
Sum of electronic and thermal Enthalpies -1259.020725 Eh
Sum of electronic and thermal Free Energies -1259.076150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4430 -0.0993 1.2249 3.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0542 -67.5930 -75.2960 0.1300 -11.4428 -0.4873

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