GENERAL INFO

Title: 000296353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9FO5S
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: -1259.23169864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4470 -2.0775 0.0405 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2985 -106.1978 -113.5672 -10.7978 12.3876 4.5263

JOB |

Energies

Energy Value Units
SCF Done: -1259.23166796 Eh
Zero-point correction 0.175358 Eh
Thermal correction to Energy 0.192940 Eh
Thermal correction to Enthalpy 0.193884 Eh
Thermal correction to Gibbs Free Energy 0.125818 Eh
Sum of electronic and zero-point Energies -1259.056310 Eh
Sum of electronic and thermal Energies -1259.038728 Eh
Sum of electronic and thermal Enthalpies -1259.037784 Eh
Sum of electronic and thermal Free Energies -1259.105850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6532 0.2996 -1.2366 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8284 -112.2276 -103.7590 -15.2806 2.5692 -2.2672

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