GENERAL INFO

Title: 000093175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 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: -1166.38353514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4038 2.3253 -0.5893 9.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4112 -97.0418 -113.5757 -5.0791 3.2678 3.7032

JOB |

Energies

Energy Value Units
SCF Done: -1166.38354679 Eh
Zero-point correction 0.215095 Eh
Thermal correction to Energy 0.231511 Eh
Thermal correction to Enthalpy 0.232455 Eh
Thermal correction to Gibbs Free Energy 0.171099 Eh
Sum of electronic and zero-point Energies -1166.168451 Eh
Sum of electronic and thermal Energies -1166.152036 Eh
Sum of electronic and thermal Enthalpies -1166.151091 Eh
Sum of electronic and thermal Free Energies -1166.212448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4606 2.1096 -0.4728 9.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5536 -96.2792 -113.7865 -3.8034 3.8252 -0.4775

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