GENERAL INFO

Title: 000109950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1040.97976285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6190 1.7993 0.2302 6.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0086 -98.5316 -98.6776 6.6259 1.1206 0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1040.97979663 Eh
Zero-point correction 0.297191 Eh
Thermal correction to Energy 0.316127 Eh
Thermal correction to Enthalpy 0.317071 Eh
Thermal correction to Gibbs Free Energy 0.246708 Eh
Sum of electronic and zero-point Energies -1040.682606 Eh
Sum of electronic and thermal Energies -1040.663670 Eh
Sum of electronic and thermal Enthalpies -1040.662726 Eh
Sum of electronic and thermal Free Energies -1040.733088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6163 1.8232 -0.0372 6.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3544 -98.5158 -98.6879 -6.0980 0.1831 -0.1347

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