GENERAL INFO

Title: 000178351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 F 6 N 1 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: -1898.63836755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7906 -3.6977 -0.2066 4.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3791 -156.2194 -184.3072 -2.8105 -5.4992 -8.1220

JOB |

Energies

Energy Value Units
SCF Done: -1898.63842332 Eh
Zero-point correction 0.335899 Eh
Thermal correction to Energy 0.364104 Eh
Thermal correction to Enthalpy 0.365048 Eh
Thermal correction to Gibbs Free Energy 0.268785 Eh
Sum of electronic and zero-point Energies -1898.302525 Eh
Sum of electronic and thermal Energies -1898.274319 Eh
Sum of electronic and thermal Enthalpies -1898.273375 Eh
Sum of electronic and thermal Free Energies -1898.369638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1897 3.1884 -1.0772 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6856 -157.6429 -186.1696 -10.5956 3.1108 2.9612

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