GENERAL INFO

Title: 000299698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12F4S
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: -1184.71933902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3744 -0.4422 -0.0526 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5670 -93.1907 -96.0107 0.0658 0.9764 0.4108

JOB |

Energies

Energy Value Units
SCF Done: -1184.71936222 Eh
Zero-point correction 0.203359 Eh
Thermal correction to Energy 0.217339 Eh
Thermal correction to Enthalpy 0.218284 Eh
Thermal correction to Gibbs Free Energy 0.162990 Eh
Sum of electronic and zero-point Energies -1184.516003 Eh
Sum of electronic and thermal Energies -1184.502023 Eh
Sum of electronic and thermal Enthalpies -1184.501079 Eh
Sum of electronic and thermal Free Energies -1184.556372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3459 -0.7068 -0.0873 5.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9342 -93.2843 -96.0449 -0.7652 0.6303 0.1100

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