GENERAL INFO

Title: 000096952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 N 1 O 3 S 1
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: -1048.86542635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8093 -0.5564 -1.0900 9.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3377 -71.5408 -89.8418 -3.2648 0.1358 -3.2196

JOB |

Energies

Energy Value Units
SCF Done: -1048.86540188 Eh
Zero-point correction 0.145910 Eh
Thermal correction to Energy 0.159453 Eh
Thermal correction to Enthalpy 0.160397 Eh
Thermal correction to Gibbs Free Energy 0.105237 Eh
Sum of electronic and zero-point Energies -1048.719492 Eh
Sum of electronic and thermal Energies -1048.705949 Eh
Sum of electronic and thermal Enthalpies -1048.705004 Eh
Sum of electronic and thermal Free Energies -1048.760165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8697 0.2438 -0.4942 9.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8839 -70.9395 -90.4005 -3.5915 1.0004 0.0768

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