GENERAL INFO

Title: 000110559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 11 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: -2143.04608554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7169 0.1532 3.5601 5.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2819 -160.6192 -161.7974 -2.5695 7.2942 -6.5133

JOB |

Energies

Energy Value Units
SCF Done: -2143.04600416 Eh
Zero-point correction 0.243031 Eh
Thermal correction to Energy 0.272871 Eh
Thermal correction to Enthalpy 0.273815 Eh
Thermal correction to Gibbs Free Energy 0.178674 Eh
Sum of electronic and zero-point Energies -2142.802973 Eh
Sum of electronic and thermal Energies -2142.773133 Eh
Sum of electronic and thermal Enthalpies -2142.772189 Eh
Sum of electronic and thermal Free Energies -2142.867330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8446 -0.1135 -3.3847 5.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5713 -159.3829 -163.3975 2.9542 6.5180 5.8647

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