GENERAL INFO

Title: 000287314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F3N2OS
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: -1227.27131663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 1.7800 -0.1596 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9034 -89.1288 -100.8828 -10.7815 1.2112 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1227.27131608 Eh
Zero-point correction 0.129375 Eh
Thermal correction to Energy 0.142149 Eh
Thermal correction to Enthalpy 0.143094 Eh
Thermal correction to Gibbs Free Energy 0.088612 Eh
Sum of electronic and zero-point Energies -1227.141941 Eh
Sum of electronic and thermal Energies -1227.129167 Eh
Sum of electronic and thermal Enthalpies -1227.128223 Eh
Sum of electronic and thermal Free Energies -1227.182704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2933 1.8186 0.0008 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6536 -88.2070 -100.9603 9.8752 -0.0092 -0.0106

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