GENERAL INFO

Title: 000283867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5FO3S
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: -992.370863207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6531 2.1551 0.5574 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0258 -70.5846 -80.9413 -7.2037 0.3846 -0.1599

JOB |

Energies

Energy Value Units
SCF Done: -992.370860819 Eh
Zero-point correction 0.106127 Eh
Thermal correction to Energy 0.117632 Eh
Thermal correction to Enthalpy 0.118576 Eh
Thermal correction to Gibbs Free Energy 0.067340 Eh
Sum of electronic and zero-point Energies -992.264734 Eh
Sum of electronic and thermal Energies -992.253229 Eh
Sum of electronic and thermal Enthalpies -992.252284 Eh
Sum of electronic and thermal Free Energies -992.303521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6604 2.1382 -0.5744 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4737 -70.6104 -80.9329 8.1452 0.3453 0.1168

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