GENERAL INFO

Title: 000198776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 1 N 2 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: -1295.48658959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7252 -5.9924 -0.5780 6.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7688 -127.4869 -119.3282 21.2385 -3.9016 -4.3097

JOB |

Energies

Energy Value Units
SCF Done: -1295.48658003 Eh
Zero-point correction 0.200966 Eh
Thermal correction to Energy 0.217081 Eh
Thermal correction to Enthalpy 0.218025 Eh
Thermal correction to Gibbs Free Energy 0.156232 Eh
Sum of electronic and zero-point Energies -1295.285614 Eh
Sum of electronic and thermal Energies -1295.269499 Eh
Sum of electronic and thermal Enthalpies -1295.268555 Eh
Sum of electronic and thermal Free Energies -1295.330348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8515 5.9290 -0.7994 6.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0334 -125.6995 -119.6890 20.1839 3.1739 4.5628

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