GENERAL INFO

Title: 000004287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 F 5 N 2 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: -1773.15110731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6126 -4.5827 6.3297 7.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8635 -153.1583 -160.6002 1.8452 -7.8908 0.7123

JOB |

Energies

Energy Value Units
SCF Done: -1773.15108308 Eh
Zero-point correction 0.282762 Eh
Thermal correction to Energy 0.307964 Eh
Thermal correction to Enthalpy 0.308908 Eh
Thermal correction to Gibbs Free Energy 0.225764 Eh
Sum of electronic and zero-point Energies -1772.868321 Eh
Sum of electronic and thermal Energies -1772.843119 Eh
Sum of electronic and thermal Enthalpies -1772.842175 Eh
Sum of electronic and thermal Free Energies -1772.925320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4477 -2.3558 6.1904 7.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2410 -151.5838 -162.1972 -2.0769 0.0226 -2.1590

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