GENERAL INFO

Title: 000105437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 13 N 1 O 2 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: -2245.61952586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6667 1.4939 3.1893 5.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4243 -156.9725 -165.3724 -8.8763 -9.5198 0.4299

JOB |

Energies

Energy Value Units
SCF Done: -2245.61945272 Eh
Zero-point correction 0.158697 Eh
Thermal correction to Energy 0.187515 Eh
Thermal correction to Enthalpy 0.188460 Eh
Thermal correction to Gibbs Free Energy 0.095042 Eh
Sum of electronic and zero-point Energies -2245.460755 Eh
Sum of electronic and thermal Energies -2245.431937 Eh
Sum of electronic and thermal Enthalpies -2245.430993 Eh
Sum of electronic and thermal Free Energies -2245.524410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8124 -0.8592 -3.2075 5.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3860 -158.6045 -165.0923 4.9499 10.3359 -0.5029

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