GENERAL INFO

Title: 000105320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 F 3 O 3 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: -961.137599168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0624 0.0642 -1.7298 1.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6100 -57.7673 -51.5482 1.1981 -7.2746 -1.0690

JOB |

Energies

Energy Value Units
SCF Done: -961.137590706 Eh
Zero-point correction 0.031226 Eh
Thermal correction to Energy 0.040802 Eh
Thermal correction to Enthalpy 0.041746 Eh
Thermal correction to Gibbs Free Energy -0.004738 Eh
Sum of electronic and zero-point Energies -961.106365 Eh
Sum of electronic and thermal Energies -961.096789 Eh
Sum of electronic and thermal Enthalpies -961.095844 Eh
Sum of electronic and thermal Free Energies -961.142328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1393 1.7265 0.0125 1.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8712 -52.1406 -57.9289 -7.1878 0.0475 -0.0111

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