GENERAL INFO

Title: 000012615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 1 O 2 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: -805.473844495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1997 -1.5064 -0.5403 6.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8341 -58.8413 -60.1978 -0.1392 -0.0351 0.5258

JOB |

Energies

Energy Value Units
SCF Done: -805.473836154 Eh
Zero-point correction 0.129701 Eh
Thermal correction to Energy 0.140323 Eh
Thermal correction to Enthalpy 0.141267 Eh
Thermal correction to Gibbs Free Energy 0.092386 Eh
Sum of electronic and zero-point Energies -805.344135 Eh
Sum of electronic and thermal Energies -805.333513 Eh
Sum of electronic and thermal Enthalpies -805.332569 Eh
Sum of electronic and thermal Free Energies -805.381450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1919 1.6297 0.0342 6.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5486 -58.6472 -60.3777 -0.1623 -0.0214 0.0040

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