GENERAL INFO

Title: 000078383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 Cl 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: -1318.09512643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9803 -2.2735 -1.9121 4.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9303 -66.0844 -57.3787 -0.4738 3.6695 2.1724

JOB |

Energies

Energy Value Units
SCF Done: -1318.09511632 Eh
Zero-point correction 0.106406 Eh
Thermal correction to Energy 0.115783 Eh
Thermal correction to Enthalpy 0.116727 Eh
Thermal correction to Gibbs Free Energy 0.071204 Eh
Sum of electronic and zero-point Energies -1317.988710 Eh
Sum of electronic and thermal Energies -1317.979333 Eh
Sum of electronic and thermal Enthalpies -1317.978389 Eh
Sum of electronic and thermal Free Energies -1318.023912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7471 -3.4690 2.2558 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0510 -63.1481 -56.3747 3.8874 2.1412 1.0447

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