GENERAL INFO

Title: 000190615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 1 N 1 O 4 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: -1084.75789801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7083 -2.3674 -1.9357 12.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6280 -77.9763 -86.4973 8.4685 -13.3309 -0.1781

JOB |

Energies

Energy Value Units
SCF Done: -1084.75792751 Eh
Zero-point correction 0.119238 Eh
Thermal correction to Energy 0.133101 Eh
Thermal correction to Enthalpy 0.134045 Eh
Thermal correction to Gibbs Free Energy 0.077125 Eh
Sum of electronic and zero-point Energies -1084.638690 Eh
Sum of electronic and thermal Energies -1084.624827 Eh
Sum of electronic and thermal Enthalpies -1084.623882 Eh
Sum of electronic and thermal Free Energies -1084.680803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7391 2.5015 1.5413 12.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4762 -77.3410 -84.7398 -10.7848 10.5088 0.1372

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