GENERAL INFO

Title: 000178213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 1 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: -1396.30879215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2798 -1.9215 1.1886 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6001 -141.2539 -137.1939 -0.9867 2.3803 -1.4658

JOB |

Energies

Energy Value Units
SCF Done: -1396.30879396 Eh
Zero-point correction 0.287685 Eh
Thermal correction to Energy 0.309095 Eh
Thermal correction to Enthalpy 0.310039 Eh
Thermal correction to Gibbs Free Energy 0.236348 Eh
Sum of electronic and zero-point Energies -1396.021109 Eh
Sum of electronic and thermal Energies -1395.999699 Eh
Sum of electronic and thermal Enthalpies -1395.998755 Eh
Sum of electronic and thermal Free Energies -1396.072446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3298 2.0055 0.9219 3.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4909 -140.3565 -137.3656 -1.2891 -2.0819 2.2873

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