GENERAL INFO

Title: 000293789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO4S
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: -1201.32140990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6680 2.7728 0.0196 5.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4049 -94.3249 -105.3852 33.5045 4.0936 2.6583

JOB |

Energies

Energy Value Units
SCF Done: -1201.32139636 Eh
Zero-point correction 0.182231 Eh
Thermal correction to Energy 0.198486 Eh
Thermal correction to Enthalpy 0.199430 Eh
Thermal correction to Gibbs Free Energy 0.137572 Eh
Sum of electronic and zero-point Energies -1201.139165 Eh
Sum of electronic and thermal Energies -1201.122911 Eh
Sum of electronic and thermal Enthalpies -1201.121967 Eh
Sum of electronic and thermal Free Energies -1201.183824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7927 2.5196 -0.4036 5.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1733 -89.4124 -105.8136 31.0231 -0.0911 0.7101

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