GENERAL INFO

Title: 000086225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 7 N 1 O 3 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: -1647.30589937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 2.0334 -3.0554 4.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4789 -124.1511 -121.7423 11.1305 -0.2635 -9.5901

JOB |

Energies

Energy Value Units
SCF Done: -1647.30583382 Eh
Zero-point correction 0.158419 Eh
Thermal correction to Energy 0.180044 Eh
Thermal correction to Enthalpy 0.180988 Eh
Thermal correction to Gibbs Free Energy 0.103917 Eh
Sum of electronic and zero-point Energies -1647.147415 Eh
Sum of electronic and thermal Energies -1647.125790 Eh
Sum of electronic and thermal Enthalpies -1647.124846 Eh
Sum of electronic and thermal Free Energies -1647.201917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4077 1.0608 3.4712 4.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7972 -130.3520 -117.3678 -8.7232 -3.6925 7.3327

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