GENERAL INFO

Title: 000255116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7F7O2S
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: -1669.32780818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 3.4922 -0.8443 6.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9521 -127.0189 -132.7133 -3.5597 2.6544 3.1878

JOB |

Energies

Energy Value Units
SCF Done: -1669.32776183 Eh
Zero-point correction 0.163154 Eh
Thermal correction to Energy 0.184415 Eh
Thermal correction to Enthalpy 0.185360 Eh
Thermal correction to Gibbs Free Energy 0.108101 Eh
Sum of electronic and zero-point Energies -1669.164608 Eh
Sum of electronic and thermal Energies -1669.143346 Eh
Sum of electronic and thermal Enthalpies -1669.142402 Eh
Sum of electronic and thermal Free Energies -1669.219661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5807 -3.3842 0.2136 6.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7647 -129.5711 -131.0354 2.6689 -2.3010 4.0978

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