GENERAL INFO

Title: 000057935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 6 N 1 O 2 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: -1548.12947447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9801 -0.7370 -1.6813 6.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6678 -104.4892 -118.2033 -1.6750 -1.5212 -7.1011

JOB |

Energies

Energy Value Units
SCF Done: -1548.12952366 Eh
Zero-point correction 0.155761 Eh
Thermal correction to Energy 0.174174 Eh
Thermal correction to Enthalpy 0.175118 Eh
Thermal correction to Gibbs Free Energy 0.107172 Eh
Sum of electronic and zero-point Energies -1547.973762 Eh
Sum of electronic and thermal Energies -1547.955350 Eh
Sum of electronic and thermal Enthalpies -1547.954406 Eh
Sum of electronic and thermal Free Energies -1548.022352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9941 0.1524 -1.7813 6.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9720 -102.1321 -119.8456 -1.4929 1.0685 3.7444

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