GENERAL INFO

Title: 000061890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 13 O 5 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: -2337.24447244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5616 -1.4910 0.5338 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1580 -157.8034 -157.3993 -0.9649 4.8131 -1.5232

JOB |

Energies

Energy Value Units
SCF Done: -2337.24443090 Eh
Zero-point correction 0.098147 Eh
Thermal correction to Energy 0.126312 Eh
Thermal correction to Enthalpy 0.127256 Eh
Thermal correction to Gibbs Free Energy 0.034821 Eh
Sum of electronic and zero-point Energies -2337.146283 Eh
Sum of electronic and thermal Energies -2337.118119 Eh
Sum of electronic and thermal Enthalpies -2337.117174 Eh
Sum of electronic and thermal Free Energies -2337.209610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6044 -1.4760 -0.5277 1.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4336 -158.0401 -158.2144 1.1861 1.8996 1.3509

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