GENERAL INFO

Title: 000270838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17FN2O3S
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: -1451.46837259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7730 0.1452 1.1559 10.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5959 -142.6253 -142.9184 18.1036 4.9770 -4.7991

JOB |

Energies

Energy Value Units
SCF Done: -1451.46838325 Eh
Zero-point correction 0.304134 Eh
Thermal correction to Energy 0.326804 Eh
Thermal correction to Enthalpy 0.327748 Eh
Thermal correction to Gibbs Free Energy 0.248769 Eh
Sum of electronic and zero-point Energies -1451.164249 Eh
Sum of electronic and thermal Energies -1451.141580 Eh
Sum of electronic and thermal Enthalpies -1451.140635 Eh
Sum of electronic and thermal Free Energies -1451.219614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1365 3.6402 -1.1885 10.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0360 -137.9918 -140.2981 -1.8945 -1.8829 -3.4597

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