GENERAL INFO

Title: 000118263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 2 O 4 S 2
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: -1490.81720932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -1.4568 -0.1005 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1282 -94.1210 -92.9984 -1.8193 4.6814 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1490.81719273 Eh
Zero-point correction 0.136034 Eh
Thermal correction to Energy 0.150873 Eh
Thermal correction to Enthalpy 0.151817 Eh
Thermal correction to Gibbs Free Energy 0.091837 Eh
Sum of electronic and zero-point Energies -1490.681159 Eh
Sum of electronic and thermal Energies -1490.666320 Eh
Sum of electronic and thermal Enthalpies -1490.665375 Eh
Sum of electronic and thermal Free Energies -1490.725356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 1.4602 -0.0556 1.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3316 -94.1216 -92.8607 0.0107 -4.1656 -0.0013

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