GENERAL INFO

Title: 000178529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 O 2 S 2
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: -1316.42634025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 0.0006 2.1994 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6937 -81.9626 -91.6477 0.0042 9.3718 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1316.42634550 Eh
Zero-point correction 0.125382 Eh
Thermal correction to Energy 0.137751 Eh
Thermal correction to Enthalpy 0.138695 Eh
Thermal correction to Gibbs Free Energy 0.085327 Eh
Sum of electronic and zero-point Energies -1316.300964 Eh
Sum of electronic and thermal Energies -1316.288594 Eh
Sum of electronic and thermal Enthalpies -1316.287650 Eh
Sum of electronic and thermal Free Energies -1316.341019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8902 2.2508 -0.0568 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8945 -93.0066 -81.9704 -7.8261 0.1956 0.2881

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