GENERAL INFO

Title: 000157411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -1039.68947239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6275 -1.3850 0.1764 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5283 -67.5074 -71.1776 -8.2481 -0.2061 -0.7158

JOB |

Energies

Energy Value Units
SCF Done: -1039.68945555 Eh
Zero-point correction 0.088879 Eh
Thermal correction to Energy 0.100656 Eh
Thermal correction to Enthalpy 0.101600 Eh
Thermal correction to Gibbs Free Energy 0.048934 Eh
Sum of electronic and zero-point Energies -1039.600577 Eh
Sum of electronic and thermal Energies -1039.588800 Eh
Sum of electronic and thermal Enthalpies -1039.587856 Eh
Sum of electronic and thermal Free Energies -1039.640521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6889 1.3647 0.0818 1.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1489 -68.1442 -71.1488 -8.1257 0.6576 -0.0784

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