GENERAL INFO

Title: 000270634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15FN2O3S
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: -1412.21377752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5782 -4.4042 -0.1877 12.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4084 -136.8338 -136.3951 -6.5670 -3.1617 4.9746

JOB |

Energies

Energy Value Units
SCF Done: -1412.21379894 Eh
Zero-point correction 0.275476 Eh
Thermal correction to Energy 0.297182 Eh
Thermal correction to Enthalpy 0.298126 Eh
Thermal correction to Gibbs Free Energy 0.219798 Eh
Sum of electronic and zero-point Energies -1411.938323 Eh
Sum of electronic and thermal Energies -1411.916617 Eh
Sum of electronic and thermal Enthalpies -1411.915673 Eh
Sum of electronic and thermal Free Energies -1411.994001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6031 -3.6746 -2.3153 12.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4767 -131.9681 -141.3699 8.4859 2.6860 -1.7790

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