GENERAL INFO

Title: 000281130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO4S
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: -1122.73573684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3962 5.9915 -0.2622 6.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0842 -84.9709 -91.0720 1.5611 0.0226 0.6520

JOB |

Energies

Energy Value Units
SCF Done: -1122.73575927 Eh
Zero-point correction 0.125818 Eh
Thermal correction to Energy 0.139593 Eh
Thermal correction to Enthalpy 0.140537 Eh
Thermal correction to Gibbs Free Energy 0.084469 Eh
Sum of electronic and zero-point Energies -1122.609942 Eh
Sum of electronic and thermal Energies -1122.596166 Eh
Sum of electronic and thermal Enthalpies -1122.595222 Eh
Sum of electronic and thermal Free Energies -1122.651291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5907 5.9580 -0.5254 6.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8470 -83.7421 -91.1255 -0.9864 -0.0754 0.3787

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