GENERAL INFO

Title: 000251418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F5N3O2S
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: -1558.19248929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 -1.9831 -4.9890 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1240 -113.7208 -118.6426 23.6933 -1.9342 -11.0957

JOB |

Energies

Energy Value Units
SCF Done: -1558.19244189 Eh
Zero-point correction 0.172136 Eh
Thermal correction to Energy 0.192661 Eh
Thermal correction to Enthalpy 0.193605 Eh
Thermal correction to Gibbs Free Energy 0.119613 Eh
Sum of electronic and zero-point Energies -1558.020306 Eh
Sum of electronic and thermal Energies -1557.999781 Eh
Sum of electronic and thermal Enthalpies -1557.998837 Eh
Sum of electronic and thermal Free Energies -1558.072829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2078 1.1692 -5.2847 5.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1569 -112.7054 -121.3440 23.6681 -1.9586 11.1379

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