GENERAL INFO

Title: 000043541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1146.68333753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9894 2.5281 -1.4604 6.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8198 -112.9262 -100.9642 0.8129 -2.4751 6.8272

JOB |

Energies

Energy Value Units
SCF Done: -1146.68328264 Eh
Zero-point correction 0.228007 Eh
Thermal correction to Energy 0.244741 Eh
Thermal correction to Enthalpy 0.245686 Eh
Thermal correction to Gibbs Free Energy 0.180300 Eh
Sum of electronic and zero-point Energies -1146.455276 Eh
Sum of electronic and thermal Energies -1146.438541 Eh
Sum of electronic and thermal Enthalpies -1146.437597 Eh
Sum of electronic and thermal Free Energies -1146.502983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9213 -3.0529 0.1484 6.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1524 -115.5425 -97.9844 -2.4867 0.9803 0.3337

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