GENERAL INFO

Title: 000145173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 4 O 1 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: -1143.28891539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3119 -1.9165 1.9870 6.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4531 -87.1218 -84.1923 1.8560 -2.8307 -1.2226

JOB |

Energies

Energy Value Units
SCF Done: -1143.28894317 Eh
Zero-point correction 0.138478 Eh
Thermal correction to Energy 0.153161 Eh
Thermal correction to Enthalpy 0.154105 Eh
Thermal correction to Gibbs Free Energy 0.094572 Eh
Sum of electronic and zero-point Energies -1143.150465 Eh
Sum of electronic and thermal Energies -1143.135782 Eh
Sum of electronic and thermal Enthalpies -1143.134838 Eh
Sum of electronic and thermal Free Energies -1143.194371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4932 -1.4756 1.7671 6.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4042 -86.6578 -84.4966 4.6356 -3.0830 -1.5120

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