GENERAL INFO

Title: 000206319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FN2OS
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: -1338.17762449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4523 3.3708 -1.6217 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5167 -143.0793 -129.5402 -10.5445 -8.5022 2.2805

JOB |

Energies

Energy Value Units
SCF Done: -1338.17763061 Eh
Zero-point correction 0.280291 Eh
Thermal correction to Energy 0.300018 Eh
Thermal correction to Enthalpy 0.300962 Eh
Thermal correction to Gibbs Free Energy 0.230693 Eh
Sum of electronic and zero-point Energies -1337.897340 Eh
Sum of electronic and thermal Energies -1337.877613 Eh
Sum of electronic and thermal Enthalpies -1337.876669 Eh
Sum of electronic and thermal Free Energies -1337.946938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3956 3.5090 -1.4768 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5182 -142.4361 -129.5218 -9.2043 -8.7094 1.3533

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