GENERAL INFO

Title: 000194896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 N 2 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: -1342.67721442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7599 2.1691 2.8931 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7579 -116.6111 -116.5657 -9.6224 8.2428 -2.3294

JOB |

Energies

Energy Value Units
SCF Done: -1342.67721803 Eh
Zero-point correction 0.179332 Eh
Thermal correction to Energy 0.196957 Eh
Thermal correction to Enthalpy 0.197902 Eh
Thermal correction to Gibbs Free Energy 0.131258 Eh
Sum of electronic and zero-point Energies -1342.497886 Eh
Sum of electronic and thermal Energies -1342.480261 Eh
Sum of electronic and thermal Enthalpies -1342.479316 Eh
Sum of electronic and thermal Free Energies -1342.545960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8466 -2.2849 -2.7462 4.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3979 -117.2402 -115.6572 9.4287 -8.2274 -2.5301

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