GENERAL INFO

Title: 000106175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86490
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: -2828.54263121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8496 -2.6958 2.0944 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2226 -204.1687 -217.3197 4.3286 -8.5839 -5.1803

JOB |

Energies

Energy Value Units
SCF Done: -2828.54264648 Eh
Zero-point correction 0.294933 Eh
Thermal correction to Energy 0.334683 Eh
Thermal correction to Enthalpy 0.335628 Eh
Thermal correction to Gibbs Free Energy 0.218747 Eh
Sum of electronic and zero-point Energies -2828.247714 Eh
Sum of electronic and thermal Energies -2828.207963 Eh
Sum of electronic and thermal Enthalpies -2828.207019 Eh
Sum of electronic and thermal Free Energies -2828.323900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9422 -2.6918 -1.9671 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2021 -204.1308 -217.2965 -5.4857 -9.1007 4.2891

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