GENERAL INFO

Title: 000074483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 17 O 3 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: -2624.06334571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 -0.4679 2.0397 2.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0094 -174.3492 -172.8724 -5.7979 11.7347 -3.4171

JOB |

Energies

Energy Value Units
SCF Done: -2624.06334170 Eh
Zero-point correction 0.107537 Eh
Thermal correction to Energy 0.138283 Eh
Thermal correction to Enthalpy 0.139228 Eh
Thermal correction to Gibbs Free Energy 0.045101 Eh
Sum of electronic and zero-point Energies -2623.955805 Eh
Sum of electronic and thermal Energies -2623.925058 Eh
Sum of electronic and thermal Enthalpies -2623.924114 Eh
Sum of electronic and thermal Free Energies -2624.018240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -0.4630 2.0398 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4661 -174.6092 -173.2336 -5.6758 11.5240 -3.0448

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