GENERAL INFO

Title: 000297543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2F4O2S
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: -1214.85559543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3347 2.4172 0.0204 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8215 -97.1276 -82.9827 -1.2458 -0.2430 -0.2282

JOB |

Energies

Energy Value Units
SCF Done: -1214.85559578 Eh
Zero-point correction 0.077490 Eh
Thermal correction to Energy 0.089494 Eh
Thermal correction to Enthalpy 0.090438 Eh
Thermal correction to Gibbs Free Energy 0.039139 Eh
Sum of electronic and zero-point Energies -1214.778106 Eh
Sum of electronic and thermal Energies -1214.766102 Eh
Sum of electronic and thermal Enthalpies -1214.765158 Eh
Sum of electronic and thermal Free Energies -1214.816457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3401 -2.4143 0.0005 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5751 -97.2391 -82.9846 -2.0115 0.0032 0.0030

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