GENERAL INFO

Title: 000232765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11F3N2O2S
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: -1458.06912334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2175 4.1883 -0.1277 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9084 -134.1483 -118.3309 35.7901 -15.3744 -14.9527

JOB |

Energies

Energy Value Units
SCF Done: -1458.06902267 Eh
Zero-point correction 0.220338 Eh
Thermal correction to Energy 0.240404 Eh
Thermal correction to Enthalpy 0.241348 Eh
Thermal correction to Gibbs Free Energy 0.167966 Eh
Sum of electronic and zero-point Energies -1457.848685 Eh
Sum of electronic and thermal Energies -1457.828619 Eh
Sum of electronic and thermal Enthalpies -1457.827674 Eh
Sum of electronic and thermal Free Energies -1457.901056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0374 3.5669 -2.3662 4.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6839 -122.9982 -133.8526 -39.4385 7.7076 8.2605

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