GENERAL INFO

Title: 000242838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8FNS
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: -1013.87586389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4291 -2.9905 -0.0011 3.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4244 -79.8337 -100.1013 3.7056 -0.0126 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1013.87586369 Eh
Zero-point correction 0.166186 Eh
Thermal correction to Energy 0.176990 Eh
Thermal correction to Enthalpy 0.177934 Eh
Thermal correction to Gibbs Free Energy 0.129782 Eh
Sum of electronic and zero-point Energies -1013.709678 Eh
Sum of electronic and thermal Energies -1013.698874 Eh
Sum of electronic and thermal Enthalpies -1013.697930 Eh
Sum of electronic and thermal Free Energies -1013.746082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4317 2.9885 0.0002 3.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2539 -79.0019 -100.1013 -3.2476 0.0144 -0.0087

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