GENERAL INFO

Title: 000070046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 1 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: -1296.11620665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2082 -6.7023 -0.3098 6.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2817 -100.7135 -116.3960 -20.7616 0.7208 -1.3318

JOB |

Energies

Energy Value Units
SCF Done: -1296.11613377 Eh
Zero-point correction 0.160512 Eh
Thermal correction to Energy 0.176891 Eh
Thermal correction to Enthalpy 0.177835 Eh
Thermal correction to Gibbs Free Energy 0.115581 Eh
Sum of electronic and zero-point Energies -1295.955622 Eh
Sum of electronic and thermal Energies -1295.939243 Eh
Sum of electronic and thermal Enthalpies -1295.938298 Eh
Sum of electronic and thermal Free Energies -1296.000553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8641 6.1679 -0.4833 6.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3559 -89.3402 -116.4664 -12.0501 -0.0244 0.7594

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