GENERAL INFO

Title: 000157574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 F 3 N 1 O 6 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: -2164.77384390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 0.2805 1.1284 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7770 -187.1210 -226.9977 13.8811 1.3801 8.3061

JOB |

Energies

Energy Value Units
SCF Done: -2164.77387671 Eh
Zero-point correction 0.376832 Eh
Thermal correction to Energy 0.409703 Eh
Thermal correction to Enthalpy 0.410647 Eh
Thermal correction to Gibbs Free Energy 0.308976 Eh
Sum of electronic and zero-point Energies -2164.397045 Eh
Sum of electronic and thermal Energies -2164.364174 Eh
Sum of electronic and thermal Enthalpies -2164.363230 Eh
Sum of electronic and thermal Free Energies -2164.464901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 -0.2642 1.0978 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1168 -203.0127 -210.3066 12.3165 7.2687 21.2978

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