GENERAL INFO

Title: 000288010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7FO2S
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: -918.439202925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3057 0.9917 -0.3093 7.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4040 -66.7790 -77.5889 2.1937 -0.6948 0.0319

JOB |

Energies

Energy Value Units
SCF Done: -918.439215948 Eh
Zero-point correction 0.124437 Eh
Thermal correction to Energy 0.134936 Eh
Thermal correction to Enthalpy 0.135880 Eh
Thermal correction to Gibbs Free Energy 0.087173 Eh
Sum of electronic and zero-point Energies -918.314778 Eh
Sum of electronic and thermal Energies -918.304280 Eh
Sum of electronic and thermal Enthalpies -918.303336 Eh
Sum of electronic and thermal Free Energies -918.352043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2791 1.1534 -0.3685 7.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3627 -66.7228 -77.5957 1.5891 -0.5708 -0.0481

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