GENERAL INFO

Title: 000148795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 F 3 N 3 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: -1934.58395934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 4.4506 -2.1296 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.3231 -178.0634 -186.7881 4.8021 -0.3636 -7.7511

JOB |

Energies

Energy Value Units
SCF Done: -1934.58390961 Eh
Zero-point correction 0.357934 Eh
Thermal correction to Energy 0.387920 Eh
Thermal correction to Enthalpy 0.388865 Eh
Thermal correction to Gibbs Free Energy 0.292035 Eh
Sum of electronic and zero-point Energies -1934.225976 Eh
Sum of electronic and thermal Energies -1934.195989 Eh
Sum of electronic and thermal Enthalpies -1934.195045 Eh
Sum of electronic and thermal Free Energies -1934.291875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -4.6760 0.7081 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.5065 -175.4525 -191.5629 -19.9956 -7.9508 -6.0065

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