GENERAL INFO

Title: 000206315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2S
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: -1184.53628568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4435 3.5596 -0.0269 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3564 -125.6717 -111.1933 -5.4845 -0.0314 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -1184.53627470 Eh
Zero-point correction 0.221045 Eh
Thermal correction to Energy 0.236646 Eh
Thermal correction to Enthalpy 0.237591 Eh
Thermal correction to Gibbs Free Energy 0.177096 Eh
Sum of electronic and zero-point Energies -1184.315230 Eh
Sum of electronic and thermal Energies -1184.299628 Eh
Sum of electronic and thermal Enthalpies -1184.298684 Eh
Sum of electronic and thermal Free Energies -1184.359179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4791 3.5249 0.0010 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4812 -124.6214 -111.1933 5.2605 -0.0002 -0.0060

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