GENERAL INFO

Title: 000143152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 1 S 3
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: -1639.18728585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1857 0.4597 -0.4974 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5544 -98.5006 -90.4974 3.1394 -2.1160 -4.0949

JOB |

Energies

Energy Value Units
SCF Done: -1639.18728845 Eh
Zero-point correction 0.112107 Eh
Thermal correction to Energy 0.123881 Eh
Thermal correction to Enthalpy 0.124826 Eh
Thermal correction to Gibbs Free Energy 0.072440 Eh
Sum of electronic and zero-point Energies -1639.075181 Eh
Sum of electronic and thermal Energies -1639.063407 Eh
Sum of electronic and thermal Enthalpies -1639.062463 Eh
Sum of electronic and thermal Free Energies -1639.114848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1972 0.6196 -0.0363 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2146 -89.9833 -99.0810 -3.1382 0.9641 3.4214

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