GENERAL INFO

Title: 000108018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 N 1 O 3 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: -1217.55863948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 2.0401 -1.5317 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5195 -66.7135 -67.2562 5.3742 5.8538 -2.5636

JOB |

Energies

Energy Value Units
SCF Done: -1217.55865324 Eh
Zero-point correction 0.091714 Eh
Thermal correction to Energy 0.102425 Eh
Thermal correction to Enthalpy 0.103369 Eh
Thermal correction to Gibbs Free Energy 0.053027 Eh
Sum of electronic and zero-point Energies -1217.466940 Eh
Sum of electronic and thermal Energies -1217.456228 Eh
Sum of electronic and thermal Enthalpies -1217.455284 Eh
Sum of electronic and thermal Free Energies -1217.505627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 2.3463 1.0793 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5335 -66.3947 -66.9010 -4.5346 7.0273 2.1614

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