GENERAL INFO

Title: 000171211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 F 1 N 1 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: -1282.69351156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4740 -0.8071 0.2315 1.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1643 -119.6614 -141.2856 -5.2504 1.7179 4.5351

JOB |

Energies

Energy Value Units
SCF Done: -1282.69349690 Eh
Zero-point correction 0.253438 Eh
Thermal correction to Energy 0.269864 Eh
Thermal correction to Enthalpy 0.270809 Eh
Thermal correction to Gibbs Free Energy 0.209341 Eh
Sum of electronic and zero-point Energies -1282.440059 Eh
Sum of electronic and thermal Energies -1282.423632 Eh
Sum of electronic and thermal Enthalpies -1282.422688 Eh
Sum of electronic and thermal Free Energies -1282.484156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4837 -0.7983 0.1984 1.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5683 -119.9013 -140.9487 -5.7270 1.5065 5.2566

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