GENERAL INFO

Title: 000122665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 N 2 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: -1283.68178803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6493 2.3141 0.9842 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2070 -114.6331 -123.0535 1.5334 6.7465 1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1283.68190801 Eh
Zero-point correction 0.214588 Eh
Thermal correction to Energy 0.230254 Eh
Thermal correction to Enthalpy 0.231198 Eh
Thermal correction to Gibbs Free Energy 0.170659 Eh
Sum of electronic and zero-point Energies -1283.467320 Eh
Sum of electronic and thermal Energies -1283.451654 Eh
Sum of electronic and thermal Enthalpies -1283.450710 Eh
Sum of electronic and thermal Free Energies -1283.511249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5762 -2.4940 0.7891 4.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3454 -113.4301 -122.8556 2.6763 -6.9194 -1.0975

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