GENERAL INFO

Title: 000189436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113897
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: -1820.12778588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4286 -0.6306 -2.1657 5.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5586 -146.1727 -174.1460 11.5243 -8.9921 -1.3134

JOB |

Energies

Energy Value Units
SCF Done: -1820.12785866 Eh
Zero-point correction 0.280000 Eh
Thermal correction to Energy 0.304194 Eh
Thermal correction to Enthalpy 0.305138 Eh
Thermal correction to Gibbs Free Energy 0.223772 Eh
Sum of electronic and zero-point Energies -1819.847858 Eh
Sum of electronic and thermal Energies -1819.823664 Eh
Sum of electronic and thermal Enthalpies -1819.822720 Eh
Sum of electronic and thermal Free Energies -1819.904087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1629 -0.0101 -2.8114 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4343 -144.1187 -172.2751 8.4623 6.3253 2.8024

Report data Creative Commons License
This HTML file Creative Commons License