GENERAL INFO

Title: 000234503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FN4S
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: -1409.24690924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4796 -0.9195 0.1013 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1760 -144.2650 -140.3421 -11.9430 2.2176 4.1282

JOB |

Energies

Energy Value Units
SCF Done: -1409.24691486 Eh
Zero-point correction 0.270943 Eh
Thermal correction to Energy 0.290542 Eh
Thermal correction to Enthalpy 0.291487 Eh
Thermal correction to Gibbs Free Energy 0.218670 Eh
Sum of electronic and zero-point Energies -1408.975972 Eh
Sum of electronic and thermal Energies -1408.956372 Eh
Sum of electronic and thermal Enthalpies -1408.955428 Eh
Sum of electronic and thermal Free Energies -1409.028245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4818 0.9064 -0.1191 4.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6008 -144.0052 -140.4944 11.6350 -2.4212 4.1904

Report data Creative Commons License
This HTML file Creative Commons License