GENERAL INFO

Title: 000206324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FN2S
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: -1263.04253504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8631 3.5281 0.0014 5.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5526 -137.6310 -123.7229 -7.9169 -1.7768 -0.8575

JOB |

Energies

Energy Value Units
SCF Done: -1263.04253579 Eh
Zero-point correction 0.276320 Eh
Thermal correction to Energy 0.295158 Eh
Thermal correction to Enthalpy 0.296103 Eh
Thermal correction to Gibbs Free Energy 0.227668 Eh
Sum of electronic and zero-point Energies -1262.766216 Eh
Sum of electronic and thermal Energies -1262.747377 Eh
Sum of electronic and thermal Enthalpies -1262.746433 Eh
Sum of electronic and thermal Free Energies -1262.814868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8920 3.4963 0.0285 5.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9319 -136.7811 -123.7340 7.8270 -1.3181 0.4656

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