GENERAL INFO

Title: 000170402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 9 N 1 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: -1770.49505740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7445 -0.2026 3.3041 5.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6880 -125.5232 -130.4194 0.4168 6.1288 2.5858

JOB |

Energies

Energy Value Units
SCF Done: -1770.49498364 Eh
Zero-point correction 0.136923 Eh
Thermal correction to Energy 0.159625 Eh
Thermal correction to Enthalpy 0.160569 Eh
Thermal correction to Gibbs Free Energy 0.080980 Eh
Sum of electronic and zero-point Energies -1770.358061 Eh
Sum of electronic and thermal Energies -1770.335359 Eh
Sum of electronic and thermal Enthalpies -1770.334415 Eh
Sum of electronic and thermal Free Energies -1770.414003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7040 0.2533 -3.3577 5.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9393 -124.8629 -130.5994 -1.4275 6.9298 -1.9436

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