GENERAL INFO

Title: 000242878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145699
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: -1051.93729872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6762 -1.0621 -0.0232 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4813 -92.3909 -104.3670 10.3368 -0.0339 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1051.93729804 Eh
Zero-point correction 0.171289 Eh
Thermal correction to Energy 0.183590 Eh
Thermal correction to Enthalpy 0.184534 Eh
Thermal correction to Gibbs Free Energy 0.131497 Eh
Sum of electronic and zero-point Energies -1051.766009 Eh
Sum of electronic and thermal Energies -1051.753708 Eh
Sum of electronic and thermal Enthalpies -1051.752764 Eh
Sum of electronic and thermal Free Energies -1051.805801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 1.0697 -0.0013 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3461 -92.1382 -104.3668 10.0176 -0.0117 -0.0015

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