GENERAL INFO

Title: 000177066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 3 O 4 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: -1507.74017223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4010 5.4438 4.3729 6.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0688 -138.0195 -118.7988 9.7926 -19.3524 4.5459

JOB |

Energies

Energy Value Units
SCF Done: -1507.74019053 Eh
Zero-point correction 0.153755 Eh
Thermal correction to Energy 0.172533 Eh
Thermal correction to Enthalpy 0.173477 Eh
Thermal correction to Gibbs Free Energy 0.103718 Eh
Sum of electronic and zero-point Energies -1507.586435 Eh
Sum of electronic and thermal Energies -1507.567657 Eh
Sum of electronic and thermal Enthalpies -1507.566713 Eh
Sum of electronic and thermal Free Energies -1507.636473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7084 -5.5477 4.2001 6.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1626 -138.4335 -119.8871 10.0186 19.5651 -4.0182

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