GENERAL INFO

Title: 000178535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1354.45415025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 -2.4004 -1.1879 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4976 -99.6308 -86.0213 8.4834 5.5704 -1.2789

JOB |

Energies

Energy Value Units
SCF Done: -1354.45413344 Eh
Zero-point correction 0.129878 Eh
Thermal correction to Energy 0.143954 Eh
Thermal correction to Enthalpy 0.144898 Eh
Thermal correction to Gibbs Free Energy 0.086129 Eh
Sum of electronic and zero-point Energies -1354.324255 Eh
Sum of electronic and thermal Energies -1354.310180 Eh
Sum of electronic and thermal Enthalpies -1354.309236 Eh
Sum of electronic and thermal Free Energies -1354.368004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4336 -2.5256 -0.9467 2.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5771 -93.8517 -92.3523 -8.3423 -1.3366 -7.6724

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