GENERAL INFO

Title: 000017304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Cl 1 O 2 P 1 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: -1429.10029609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 0.9485 -0.0668 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1470 -69.1943 -70.3931 -1.7682 -0.7371 -0.9748

JOB |

Energies

Energy Value Units
SCF Done: -1429.10013322 Eh
Zero-point correction 0.086068 Eh
Thermal correction to Energy 0.096694 Eh
Thermal correction to Enthalpy 0.097638 Eh
Thermal correction to Gibbs Free Energy 0.047964 Eh
Sum of electronic and zero-point Energies -1429.014066 Eh
Sum of electronic and thermal Energies -1429.003439 Eh
Sum of electronic and thermal Enthalpies -1429.002495 Eh
Sum of electronic and thermal Free Energies -1429.052170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.4890 0.8182 0.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9979 -69.6686 -70.3836 -0.2923 0.0053 -0.7847

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