GENERAL INFO

Title: 000075926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 3 F 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: -1915.68556345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6535 0.5051 0.8746 1.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1176 -60.3243 -63.4219 -0.4161 -0.5033 0.7549

JOB |

Energies

Energy Value Units
SCF Done: -1915.68554495 Eh
Zero-point correction 0.011105 Eh
Thermal correction to Energy 0.018500 Eh
Thermal correction to Enthalpy 0.019445 Eh
Thermal correction to Gibbs Free Energy -0.022748 Eh
Sum of electronic and zero-point Energies -1915.674440 Eh
Sum of electronic and thermal Energies -1915.667045 Eh
Sum of electronic and thermal Enthalpies -1915.666100 Eh
Sum of electronic and thermal Free Energies -1915.708293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6891 -0.5258 -0.8343 1.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9399 -60.2971 -63.7582 0.5239 0.4254 0.5384

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