GENERAL INFO

Title: 000156163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 3 O 6 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: -1650.33941258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4464 2.2308 0.3923 5.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5046 -134.0473 -145.5441 12.2019 -2.6473 -0.7566

JOB |

Energies

Energy Value Units
SCF Done: -1650.33939520 Eh
Zero-point correction 0.247304 Eh
Thermal correction to Energy 0.270214 Eh
Thermal correction to Enthalpy 0.271158 Eh
Thermal correction to Gibbs Free Energy 0.185846 Eh
Sum of electronic and zero-point Energies -1650.092092 Eh
Sum of electronic and thermal Energies -1650.069181 Eh
Sum of electronic and thermal Enthalpies -1650.068237 Eh
Sum of electronic and thermal Free Energies -1650.153549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3113 2.5526 0.2594 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1791 -136.3145 -144.6759 11.2163 -4.5004 -3.0098

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