GENERAL INFO

Title: 000067942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1270.40191680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1315 -1.7071 0.0119 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6796 -111.8279 -97.3217 12.2404 0.0029 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1270.40191647 Eh
Zero-point correction 0.167160 Eh
Thermal correction to Energy 0.182328 Eh
Thermal correction to Enthalpy 0.183272 Eh
Thermal correction to Gibbs Free Energy 0.122682 Eh
Sum of electronic and zero-point Energies -1270.234756 Eh
Sum of electronic and thermal Energies -1270.219588 Eh
Sum of electronic and thermal Enthalpies -1270.218644 Eh
Sum of electronic and thermal Free Energies -1270.279234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1279 -1.7201 -0.0065 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6257 -111.4485 -97.3218 -13.1743 0.0237 0.0294

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