GENERAL INFO

Title: 000067700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 F 1 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: -998.354384428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0356 -4.6221 0.0783 4.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1857 -80.9130 -85.3707 11.3450 -0.3600 -0.0615

JOB |

Energies

Energy Value Units
SCF Done: -998.354383651 Eh
Zero-point correction 0.217511 Eh
Thermal correction to Energy 0.233621 Eh
Thermal correction to Enthalpy 0.234565 Eh
Thermal correction to Gibbs Free Energy 0.170368 Eh
Sum of electronic and zero-point Energies -998.136873 Eh
Sum of electronic and thermal Energies -998.120763 Eh
Sum of electronic and thermal Enthalpies -998.119819 Eh
Sum of electronic and thermal Free Energies -998.184016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0342 4.6230 -0.0350 4.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7963 -80.7763 -85.3707 -10.0073 0.2448 -0.0628

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