GENERAL INFO

Title: 000110017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -2677.28888612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2523 0.2307 2.0951 5.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1390 -196.3686 -205.4493 -6.5671 -2.2152 -0.5818

JOB |

Energies

Energy Value Units
SCF Done: -2677.28886620 Eh
Zero-point correction 0.280572 Eh
Thermal correction to Energy 0.318078 Eh
Thermal correction to Enthalpy 0.319023 Eh
Thermal correction to Gibbs Free Energy 0.207384 Eh
Sum of electronic and zero-point Energies -2677.008295 Eh
Sum of electronic and thermal Energies -2676.970788 Eh
Sum of electronic and thermal Enthalpies -2676.969844 Eh
Sum of electronic and thermal Free Energies -2677.081482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2332 -0.3223 2.1302 5.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8456 -196.0398 -205.3587 -7.1891 2.7474 0.3442

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