GENERAL INFO

Title: 000184835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 3 N 1 O 2 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: -1442.02796350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2427 4.9894 1.1234 6.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1871 -123.3949 -123.6861 23.2104 -4.1610 -12.6110

JOB |

Energies

Energy Value Units
SCF Done: -1442.02795671 Eh
Zero-point correction 0.230434 Eh
Thermal correction to Energy 0.250133 Eh
Thermal correction to Enthalpy 0.251077 Eh
Thermal correction to Gibbs Free Energy 0.178079 Eh
Sum of electronic and zero-point Energies -1441.797522 Eh
Sum of electronic and thermal Energies -1441.777823 Eh
Sum of electronic and thermal Enthalpies -1441.776879 Eh
Sum of electronic and thermal Free Energies -1441.849878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3203 2.9049 -2.7223 6.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9312 -126.8202 -133.4891 -28.5758 3.5752 10.9639

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