GENERAL INFO

Title: 000182834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 3 N 2 O 1 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: -1229.63726881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0583 -1.2428 -0.7018 6.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7407 -101.3461 -101.5668 -4.5513 8.8654 -0.1725

JOB |

Energies

Energy Value Units
SCF Done: -1229.63725048 Eh
Zero-point correction 0.168702 Eh
Thermal correction to Energy 0.183989 Eh
Thermal correction to Enthalpy 0.184933 Eh
Thermal correction to Gibbs Free Energy 0.122548 Eh
Sum of electronic and zero-point Energies -1229.468549 Eh
Sum of electronic and thermal Energies -1229.453262 Eh
Sum of electronic and thermal Enthalpies -1229.452318 Eh
Sum of electronic and thermal Free Energies -1229.514702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2481 2.9886 -1.5050 6.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6582 -97.6133 -103.3836 -8.4365 -5.7596 0.8181

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