GENERAL INFO

Title: 000110557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 15 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: -2559.52776732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1510 4.0858 -2.2000 7.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0853 -182.9159 -186.3166 -19.5495 8.3445 2.1194

JOB |

Energies

Energy Value Units
SCF Done: -2559.52778758 Eh
Zero-point correction 0.196523 Eh
Thermal correction to Energy 0.229935 Eh
Thermal correction to Enthalpy 0.230879 Eh
Thermal correction to Gibbs Free Energy 0.128756 Eh
Sum of electronic and zero-point Energies -2559.331265 Eh
Sum of electronic and thermal Energies -2559.297853 Eh
Sum of electronic and thermal Enthalpies -2559.296909 Eh
Sum of electronic and thermal Free Energies -2559.399032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1238 3.3587 3.2522 7.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4230 -182.4821 -186.5005 16.2847 14.0755 -0.8261

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