GENERAL INFO

Title: 000242881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8FNS
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: -1051.93228200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5317 2.3863 -0.1940 2.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2613 -95.5837 -104.3518 6.0022 -0.0613 -0.5206

JOB |

Energies

Energy Value Units
SCF Done: -1051.93227825 Eh
Zero-point correction 0.171274 Eh
Thermal correction to Energy 0.183640 Eh
Thermal correction to Enthalpy 0.184584 Eh
Thermal correction to Gibbs Free Energy 0.131511 Eh
Sum of electronic and zero-point Energies -1051.761004 Eh
Sum of electronic and thermal Energies -1051.748638 Eh
Sum of electronic and thermal Enthalpies -1051.747694 Eh
Sum of electronic and thermal Free Energies -1051.800768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 -2.3938 0.0045 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2238 -96.1763 -104.3847 -5.9845 0.0138 0.0269

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