GENERAL INFO

Title: 000189411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1820.13378359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0166 -8.2622 -1.2017 8.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6251 -158.6607 -175.7069 9.5326 -8.1424 -1.9187

JOB |

Energies

Energy Value Units
SCF Done: -1820.13377275 Eh
Zero-point correction 0.279975 Eh
Thermal correction to Energy 0.305249 Eh
Thermal correction to Enthalpy 0.306193 Eh
Thermal correction to Gibbs Free Energy 0.218272 Eh
Sum of electronic and zero-point Energies -1819.853798 Eh
Sum of electronic and thermal Energies -1819.828524 Eh
Sum of electronic and thermal Enthalpies -1819.827579 Eh
Sum of electronic and thermal Free Energies -1819.915501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6758 8.4077 -0.5237 8.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8722 -161.4800 -173.2062 8.8092 9.2524 4.1557

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