GENERAL INFO

Title: 000040546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 1 N 1 S 1
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: -1128.03725823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 -3.9310 -0.0001 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3959 -103.9256 -115.3293 6.7305 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1128.03726116 Eh
Zero-point correction 0.183396 Eh
Thermal correction to Energy 0.196410 Eh
Thermal correction to Enthalpy 0.197354 Eh
Thermal correction to Gibbs Free Energy 0.143638 Eh
Sum of electronic and zero-point Energies -1127.853865 Eh
Sum of electronic and thermal Energies -1127.840851 Eh
Sum of electronic and thermal Enthalpies -1127.839907 Eh
Sum of electronic and thermal Free Energies -1127.893623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5070 3.9425 -0.0001 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9830 -105.4606 -115.3293 6.0803 -0.0007 -0.0007

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