GENERAL INFO

Title: 000137069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 F 3 S 2
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: -1631.28943553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 -0.3552 0.4575 0.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4233 -66.0292 -65.8256 0.1476 0.1113 -0.2995

JOB |

Energies

Energy Value Units
SCF Done: -1631.28945730 Eh
Zero-point correction 0.020380 Eh
Thermal correction to Energy 0.029212 Eh
Thermal correction to Enthalpy 0.030156 Eh
Thermal correction to Gibbs Free Energy -0.015671 Eh
Sum of electronic and zero-point Energies -1631.269077 Eh
Sum of electronic and thermal Energies -1631.260245 Eh
Sum of electronic and thermal Enthalpies -1631.259301 Eh
Sum of electronic and thermal Free Energies -1631.305129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 -0.5151 -0.0093 0.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6283 -65.7081 -66.2279 -0.3400 0.0072 0.0102

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