GENERAL INFO

Title: 000109855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -2828.53690845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3260 3.2757 -0.2741 4.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7337 -205.2794 -218.4986 -3.3427 -2.1538 -1.6512

JOB |

Energies

Energy Value Units
SCF Done: -2828.53688933 Eh
Zero-point correction 0.294983 Eh
Thermal correction to Energy 0.335016 Eh
Thermal correction to Enthalpy 0.335960 Eh
Thermal correction to Gibbs Free Energy 0.216157 Eh
Sum of electronic and zero-point Energies -2828.241907 Eh
Sum of electronic and thermal Energies -2828.201873 Eh
Sum of electronic and thermal Enthalpies -2828.200929 Eh
Sum of electronic and thermal Free Energies -2828.320733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3387 -3.2493 0.4369 4.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4855 -205.9249 -218.3283 2.6843 2.0661 -2.2648

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