GENERAL INFO

Title: 000290417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10FNO3S
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: -1088.23892483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0488 -3.8159 0.4280 4.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4723 -92.5346 -87.7477 14.0282 -1.2891 -0.5797

JOB |

Energies

Energy Value Units
SCF Done: -1088.23893412 Eh
Zero-point correction 0.171258 Eh
Thermal correction to Energy 0.185880 Eh
Thermal correction to Enthalpy 0.186824 Eh
Thermal correction to Gibbs Free Energy 0.128727 Eh
Sum of electronic and zero-point Energies -1088.067676 Eh
Sum of electronic and thermal Energies -1088.053054 Eh
Sum of electronic and thermal Enthalpies -1088.052110 Eh
Sum of electronic and thermal Free Energies -1088.110207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0393 -4.3047 1.1609 4.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4140 -98.0662 -89.3221 -8.9155 3.5551 3.9434

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