GENERAL INFO

Title: 000127923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 F 2 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: -1552.02532649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 -0.7625 2.3716 2.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4279 -155.0586 -140.3028 -2.5755 18.7872 -1.2003

JOB |

Energies

Energy Value Units
SCF Done: -1552.02532403 Eh
Zero-point correction 0.248359 Eh
Thermal correction to Energy 0.270440 Eh
Thermal correction to Enthalpy 0.271384 Eh
Thermal correction to Gibbs Free Energy 0.194815 Eh
Sum of electronic and zero-point Energies -1551.776965 Eh
Sum of electronic and thermal Energies -1551.754884 Eh
Sum of electronic and thermal Enthalpies -1551.753940 Eh
Sum of electronic and thermal Free Energies -1551.830509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2672 0.2693 -2.4631 2.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2213 -154.9832 -143.9440 -0.7443 -23.4192 2.4813

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