GENERAL INFO

Title: 000186739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1184.78460635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8812 0.8784 -0.2164 5.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3051 -123.9203 -107.8610 1.0861 -1.1325 7.7633

JOB |

Energies

Energy Value Units
SCF Done: -1184.78460118 Eh
Zero-point correction 0.238767 Eh
Thermal correction to Energy 0.254021 Eh
Thermal correction to Enthalpy 0.254965 Eh
Thermal correction to Gibbs Free Energy 0.195290 Eh
Sum of electronic and zero-point Energies -1184.545835 Eh
Sum of electronic and thermal Energies -1184.530580 Eh
Sum of electronic and thermal Enthalpies -1184.529636 Eh
Sum of electronic and thermal Free Energies -1184.589311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8794 -0.9074 0.1319 5.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4813 -124.5863 -106.9421 -1.9230 1.0856 6.6501

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