GENERAL INFO

Title: 000077476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 F 17 N 1 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: -2756.77226517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 -2.4197 -1.3552 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8321 -192.1907 -193.6507 -16.6032 -6.1553 -3.1235

JOB |

Energies

Energy Value Units
SCF Done: -2756.77221012 Eh
Zero-point correction 0.158918 Eh
Thermal correction to Energy 0.192727 Eh
Thermal correction to Enthalpy 0.193671 Eh
Thermal correction to Gibbs Free Energy 0.089896 Eh
Sum of electronic and zero-point Energies -2756.613292 Eh
Sum of electronic and thermal Energies -2756.579483 Eh
Sum of electronic and thermal Enthalpies -2756.578539 Eh
Sum of electronic and thermal Free Energies -2756.682315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9539 2.6900 0.7545 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0880 -191.9043 -192.9843 17.8124 1.1738 -4.6822

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