GENERAL INFO

Title: 000152668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 3 O 2 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: -1424.96969372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8666 1.3077 0.8773 5.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2808 -120.7563 -130.6479 -4.6636 2.9606 -7.1249

JOB |

Energies

Energy Value Units
SCF Done: -1424.96965727 Eh
Zero-point correction 0.223041 Eh
Thermal correction to Energy 0.241555 Eh
Thermal correction to Enthalpy 0.242499 Eh
Thermal correction to Gibbs Free Energy 0.171710 Eh
Sum of electronic and zero-point Energies -1424.746616 Eh
Sum of electronic and thermal Energies -1424.728102 Eh
Sum of electronic and thermal Enthalpies -1424.727158 Eh
Sum of electronic and thermal Free Energies -1424.797947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8080 -1.1828 -1.2821 5.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9285 -118.1723 -133.6439 5.8826 -1.7115 -3.5015

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