GENERAL INFO

Title: 000266339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2F3N3O3S
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: -1278.11295037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7367 -2.1147 -0.0003 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0765 -95.2560 -89.7411 9.4462 0.0402 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1278.11294793 Eh
Zero-point correction 0.083586 Eh
Thermal correction to Energy 0.097416 Eh
Thermal correction to Enthalpy 0.098360 Eh
Thermal correction to Gibbs Free Energy 0.039045 Eh
Sum of electronic and zero-point Energies -1278.029362 Eh
Sum of electronic and thermal Energies -1278.015532 Eh
Sum of electronic and thermal Enthalpies -1278.014588 Eh
Sum of electronic and thermal Free Energies -1278.073902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7234 -2.1256 0.0002 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1853 -95.6504 -89.7411 9.0684 0.0355 0.0067

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