GENERAL INFO

Title: 000031501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 2 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: -1416.78086521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7874 -1.4083 2.6950 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8212 -127.3628 -128.7222 23.2526 -13.3481 3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1416.78083820 Eh
Zero-point correction 0.220287 Eh
Thermal correction to Energy 0.240452 Eh
Thermal correction to Enthalpy 0.241396 Eh
Thermal correction to Gibbs Free Energy 0.168003 Eh
Sum of electronic and zero-point Energies -1416.560552 Eh
Sum of electronic and thermal Energies -1416.540386 Eh
Sum of electronic and thermal Enthalpies -1416.539442 Eh
Sum of electronic and thermal Free Energies -1416.612835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8451 1.9003 -2.3305 3.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3269 -125.1738 -129.8042 -24.3825 8.9482 4.6092

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