GENERAL INFO

Title: 000276409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F2NO2S3
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: -1944.94037478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5726 -0.6595 2.4969 4.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1540 -112.0875 -129.4407 3.3297 11.7955 2.0455

JOB |

Energies

Energy Value Units
SCF Done: -1944.94041705 Eh
Zero-point correction 0.145951 Eh
Thermal correction to Energy 0.163713 Eh
Thermal correction to Enthalpy 0.164658 Eh
Thermal correction to Gibbs Free Energy 0.097485 Eh
Sum of electronic and zero-point Energies -1944.794466 Eh
Sum of electronic and thermal Energies -1944.776704 Eh
Sum of electronic and thermal Enthalpies -1944.775759 Eh
Sum of electronic and thermal Free Energies -1944.842932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6549 0.0341 2.4641 4.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1659 -112.6188 -129.6239 5.8646 12.5930 -1.9676

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