GENERAL INFO

Title: 000132136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -1275.46435875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 1.7343 0.7091 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2829 -130.6580 -140.7940 13.8639 -0.0298 -8.9989

JOB |

Energies

Energy Value Units
SCF Done: -1275.46435560 Eh
Zero-point correction 0.444103 Eh
Thermal correction to Energy 0.470481 Eh
Thermal correction to Enthalpy 0.471425 Eh
Thermal correction to Gibbs Free Energy 0.379212 Eh
Sum of electronic and zero-point Energies -1275.020253 Eh
Sum of electronic and thermal Energies -1274.993875 Eh
Sum of electronic and thermal Enthalpies -1274.992930 Eh
Sum of electronic and thermal Free Energies -1275.085143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 1.7692 -0.6512 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5925 -131.1588 -140.2608 -14.0837 -0.3521 9.4756

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