GENERAL INFO

Title: 000271497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11FO2S
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: -1035.15761015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4004 0.2140 0.9760 3.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7960 -88.1498 -87.1416 -7.2159 5.8005 -0.8457

JOB |

Energies

Energy Value Units
SCF Done: -1035.15759707 Eh
Zero-point correction 0.188200 Eh
Thermal correction to Energy 0.202597 Eh
Thermal correction to Enthalpy 0.203541 Eh
Thermal correction to Gibbs Free Energy 0.143137 Eh
Sum of electronic and zero-point Energies -1034.969397 Eh
Sum of electronic and thermal Energies -1034.955000 Eh
Sum of electronic and thermal Enthalpies -1034.954056 Eh
Sum of electronic and thermal Free Energies -1035.014460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3336 0.9427 0.7470 3.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2227 -89.8875 -88.5294 -8.6807 -1.1726 0.8286

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