GENERAL INFO

Title: 000268474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FO3S
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: -1224.28991221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4894 -5.6106 0.7125 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1468 -131.2101 -102.9528 6.9098 -8.3948 -7.1634

JOB |

Energies

Energy Value Units
SCF Done: -1224.28992696 Eh
Zero-point correction 0.208251 Eh
Thermal correction to Energy 0.224999 Eh
Thermal correction to Enthalpy 0.225943 Eh
Thermal correction to Gibbs Free Energy 0.162177 Eh
Sum of electronic and zero-point Energies -1224.081675 Eh
Sum of electronic and thermal Energies -1224.064928 Eh
Sum of electronic and thermal Enthalpies -1224.063984 Eh
Sum of electronic and thermal Free Energies -1224.127750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6248 -5.5224 0.7240 6.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5529 -130.6969 -103.0962 6.4918 -8.4153 -6.4219

Report data Creative Commons License
This HTML file Creative Commons License