GENERAL INFO

Title: 000282348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3F3O2S2
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: -1323.26681491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3044 2.1285 -2.4818 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0710 -73.2624 -70.0846 -8.0027 4.2669 1.0310

JOB |

Energies

Energy Value Units
SCF Done: -1323.26679917 Eh
Zero-point correction 0.057261 Eh
Thermal correction to Energy 0.068604 Eh
Thermal correction to Enthalpy 0.069548 Eh
Thermal correction to Gibbs Free Energy 0.018495 Eh
Sum of electronic and zero-point Energies -1323.209538 Eh
Sum of electronic and thermal Energies -1323.198195 Eh
Sum of electronic and thermal Enthalpies -1323.197251 Eh
Sum of electronic and thermal Free Energies -1323.248304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 -0.8587 4.2502 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4785 -68.7651 -65.4077 5.6386 -8.0914 -3.3082

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