GENERAL INFO

Title: 000206327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124095
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: -1184.53716501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6567 1.9424 -0.0003 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1289 -122.0338 -111.2209 9.0409 -0.0077 -0.0634

JOB |

Energies

Energy Value Units
SCF Done: -1184.53716136 Eh
Zero-point correction 0.221136 Eh
Thermal correction to Energy 0.236710 Eh
Thermal correction to Enthalpy 0.237654 Eh
Thermal correction to Gibbs Free Energy 0.177303 Eh
Sum of electronic and zero-point Energies -1184.316025 Eh
Sum of electronic and thermal Energies -1184.300452 Eh
Sum of electronic and thermal Enthalpies -1184.299508 Eh
Sum of electronic and thermal Free Energies -1184.359859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6420 1.9698 0.0014 4.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3290 -121.4279 -111.2206 -9.5537 -0.0020 -0.0105

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