GENERAL INFO

Title: 000015156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 1 O 1 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: -1432.48826617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1776 -2.3483 -1.8641 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6651 -72.6560 -78.3229 5.9753 3.6101 1.6185

JOB |

Energies

Energy Value Units
SCF Done: -1432.48819725 Eh
Zero-point correction 0.138511 Eh
Thermal correction to Energy 0.149573 Eh
Thermal correction to Enthalpy 0.150517 Eh
Thermal correction to Gibbs Free Energy 0.100547 Eh
Sum of electronic and zero-point Energies -1432.349686 Eh
Sum of electronic and thermal Energies -1432.338624 Eh
Sum of electronic and thermal Enthalpies -1432.337680 Eh
Sum of electronic and thermal Free Energies -1432.387650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1163 -0.2710 3.0099 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0466 -77.9091 -72.4229 0.3697 -6.2353 0.0701

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