GENERAL INFO

Title: 000036818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 1 N 2 O 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: -1338.19164961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7078 0.8185 -0.0268 1.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5872 -143.9067 -125.8700 -14.0587 0.5241 -0.1180

JOB |

Energies

Energy Value Units
SCF Done: -1338.19161374 Eh
Zero-point correction 0.281711 Eh
Thermal correction to Energy 0.300675 Eh
Thermal correction to Enthalpy 0.301619 Eh
Thermal correction to Gibbs Free Energy 0.232958 Eh
Sum of electronic and zero-point Energies -1337.909903 Eh
Sum of electronic and thermal Energies -1337.890939 Eh
Sum of electronic and thermal Enthalpies -1337.889995 Eh
Sum of electronic and thermal Free Energies -1337.958655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 0.8018 0.0014 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5582 -143.3267 -125.8983 14.7118 0.0529 0.6677

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