GENERAL INFO

Title: 000106084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 15 N 1 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: -2867.79379034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7691 -3.2155 -0.1382 3.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1136 -210.4753 -224.7479 -4.5258 0.6032 2.0755

JOB |

Energies

Energy Value Units
SCF Done: -2867.79375311 Eh
Zero-point correction 0.322517 Eh
Thermal correction to Energy 0.364056 Eh
Thermal correction to Enthalpy 0.365000 Eh
Thermal correction to Gibbs Free Energy 0.241402 Eh
Sum of electronic and zero-point Energies -2867.471237 Eh
Sum of electronic and thermal Energies -2867.429697 Eh
Sum of electronic and thermal Enthalpies -2867.428753 Eh
Sum of electronic and thermal Free Energies -2867.552351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7609 -3.2138 0.2446 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0415 -211.0734 -224.6069 3.7751 0.4925 -2.4495

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