GENERAL INFO

Title: 000190499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 F 2 N 5 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: -1143.90520421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8697 5.4457 -0.1200 6.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8953 -90.9664 -98.8302 13.4573 0.4038 0.2846

JOB |

Energies

Energy Value Units
SCF Done: -1143.90520604 Eh
Zero-point correction 0.192021 Eh
Thermal correction to Energy 0.208543 Eh
Thermal correction to Enthalpy 0.209488 Eh
Thermal correction to Gibbs Free Energy 0.144084 Eh
Sum of electronic and zero-point Energies -1143.713185 Eh
Sum of electronic and thermal Energies -1143.696663 Eh
Sum of electronic and thermal Enthalpies -1143.695718 Eh
Sum of electronic and thermal Free Energies -1143.761122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6006 4.8459 -0.0077 6.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1552 -85.7910 -98.8420 12.4504 -0.0177 -0.0123

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