GENERAL INFO

Title: 000152178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1434.00601429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3231 1.4090 2.7545 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5528 -94.6267 -102.2431 1.4627 -6.9004 1.6715

JOB |

Energies

Energy Value Units
SCF Done: -1434.00600453 Eh
Zero-point correction 0.139494 Eh
Thermal correction to Energy 0.156648 Eh
Thermal correction to Enthalpy 0.157592 Eh
Thermal correction to Gibbs Free Energy 0.092014 Eh
Sum of electronic and zero-point Energies -1433.866511 Eh
Sum of electronic and thermal Energies -1433.849357 Eh
Sum of electronic and thermal Enthalpies -1433.848413 Eh
Sum of electronic and thermal Free Energies -1433.913990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2594 1.7040 -2.7096 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6174 -94.5488 -102.2614 -1.1558 -7.0506 -1.0994

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