GENERAL INFO

Title: 000287107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FINO2S
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: -1254.50788700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0093 2.7941 -2.5825 4.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2744 -144.9768 -132.5791 -6.2996 -7.6472 11.2842

JOB |

Energies

Energy Value Units
SCF Done: -1254.50772284 Eh
Zero-point correction 0.235375 Eh
Thermal correction to Energy 0.255344 Eh
Thermal correction to Enthalpy 0.256288 Eh
Thermal correction to Gibbs Free Energy 0.183627 Eh
Sum of electronic and zero-point Energies -1254.272348 Eh
Sum of electronic and thermal Energies -1254.252379 Eh
Sum of electronic and thermal Enthalpies -1254.251435 Eh
Sum of electronic and thermal Free Energies -1254.324096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -0.7769 -3.9895 4.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6046 -129.2872 -148.8733 -11.6472 -6.9712 -9.0767

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