GENERAL INFO

Title: 000270826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2O3S
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: -1333.71546041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1663 -2.5852 0.5291 12.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1261 -113.8093 -132.2809 6.4602 7.3182 1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1333.71545930 Eh
Zero-point correction 0.220124 Eh
Thermal correction to Energy 0.238801 Eh
Thermal correction to Enthalpy 0.239745 Eh
Thermal correction to Gibbs Free Energy 0.171204 Eh
Sum of electronic and zero-point Energies -1333.495335 Eh
Sum of electronic and thermal Energies -1333.476659 Eh
Sum of electronic and thermal Enthalpies -1333.475715 Eh
Sum of electronic and thermal Free Energies -1333.544255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1651 2.6055 0.4518 12.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8281 -113.7224 -132.3566 5.0709 -7.2958 -1.3681

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