GENERAL INFO

Title: 000166790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -1468.35873343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8158 0.9801 0.0310 1.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9933 -72.2333 -76.4483 -8.6191 -1.0468 -0.6110

JOB |

Energies

Energy Value Units
SCF Done: -1468.35856191 Eh
Zero-point correction 0.114003 Eh
Thermal correction to Energy 0.125995 Eh
Thermal correction to Enthalpy 0.126939 Eh
Thermal correction to Gibbs Free Energy 0.072329 Eh
Sum of electronic and zero-point Energies -1468.244559 Eh
Sum of electronic and thermal Energies -1468.232567 Eh
Sum of electronic and thermal Enthalpies -1468.231623 Eh
Sum of electronic and thermal Free Energies -1468.286233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6944 0.3728 1.0044 1.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4457 -76.0059 -74.3270 0.7677 -6.9511 0.4093

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