GENERAL INFO

Title: 000253887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13F3O4S
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: -1309.85295202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7942 0.2919 -0.5830 7.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8929 -108.7315 -97.2081 -0.6974 4.9184 6.1658

JOB |

Energies

Energy Value Units
SCF Done: -1309.85286176 Eh
Zero-point correction 0.208307 Eh
Thermal correction to Energy 0.226307 Eh
Thermal correction to Enthalpy 0.227252 Eh
Thermal correction to Gibbs Free Energy 0.161602 Eh
Sum of electronic and zero-point Energies -1309.644554 Eh
Sum of electronic and thermal Energies -1309.626554 Eh
Sum of electronic and thermal Enthalpies -1309.625610 Eh
Sum of electronic and thermal Free Energies -1309.691260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6112 1.0693 -1.4512 7.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8006 -109.0341 -95.6603 -1.6579 3.6823 4.9693

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