GENERAL INFO

Title: 000039463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 3 N 2 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: -1419.02996625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3571 2.3367 0.5855 3.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8209 -111.6128 -122.7462 26.4538 -6.4779 4.6671

JOB |

Energies

Energy Value Units
SCF Done: -1419.02998472 Eh
Zero-point correction 0.203526 Eh
Thermal correction to Energy 0.224626 Eh
Thermal correction to Enthalpy 0.225571 Eh
Thermal correction to Gibbs Free Energy 0.149282 Eh
Sum of electronic and zero-point Energies -1418.826459 Eh
Sum of electronic and thermal Energies -1418.805358 Eh
Sum of electronic and thermal Enthalpies -1418.804414 Eh
Sum of electronic and thermal Free Energies -1418.880702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5018 2.2449 -0.2437 3.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4828 -106.7903 -123.9591 -22.9826 -10.2914 -2.6031

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