GENERAL INFO

Title: 000061195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 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: -1698.97332053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9484 0.0028 -3.6060 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8143 -62.8025 -56.4460 0.0016 -2.0078 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1698.97326669 Eh
Zero-point correction 0.042328 Eh
Thermal correction to Energy 0.049810 Eh
Thermal correction to Enthalpy 0.050754 Eh
Thermal correction to Gibbs Free Energy 0.009187 Eh
Sum of electronic and zero-point Energies -1698.930938 Eh
Sum of electronic and thermal Energies -1698.923457 Eh
Sum of electronic and thermal Enthalpies -1698.922513 Eh
Sum of electronic and thermal Free Energies -1698.964079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -0.0001 3.7270 3.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4679 -62.8019 -54.4391 0.0002 0.1483 -0.0004

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