GENERAL INFO

Title: 000110548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 17 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: -2549.02015133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1709 -0.0527 -0.9152 0.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0356 -163.9678 -172.0403 2.7762 6.7892 1.8817

JOB |

Energies

Energy Value Units
SCF Done: -2549.02002828 Eh
Zero-point correction 0.104481 Eh
Thermal correction to Energy 0.134054 Eh
Thermal correction to Enthalpy 0.134998 Eh
Thermal correction to Gibbs Free Energy 0.042432 Eh
Sum of electronic and zero-point Energies -2548.915547 Eh
Sum of electronic and thermal Energies -2548.885975 Eh
Sum of electronic and thermal Enthalpies -2548.885030 Eh
Sum of electronic and thermal Free Energies -2548.977596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1891 0.3452 -0.8451 0.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3059 -166.9317 -168.7518 -0.4435 7.2219 4.3574

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