GENERAL INFO

Title: 000182836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1226.23741764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0685 0.8663 1.5757 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6773 -88.5180 -110.6614 -3.0745 -12.1878 0.7455

JOB |

Energies

Energy Value Units
SCF Done: -1226.23737257 Eh
Zero-point correction 0.116719 Eh
Thermal correction to Energy 0.129789 Eh
Thermal correction to Enthalpy 0.130734 Eh
Thermal correction to Gibbs Free Energy 0.073900 Eh
Sum of electronic and zero-point Energies -1226.120654 Eh
Sum of electronic and thermal Energies -1226.107583 Eh
Sum of electronic and thermal Enthalpies -1226.106639 Eh
Sum of electronic and thermal Free Energies -1226.163473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2537 -1.1495 0.0128 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6983 -112.6929 -89.2435 -9.6319 -0.0096 -0.0190

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