GENERAL INFO

Title: 000206325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17FN2OS
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: -1377.42680194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2877 3.6600 1.6828 5.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2342 -149.2912 -135.9446 -10.0434 8.4717 -2.8585

JOB |

Energies

Energy Value Units
SCF Done: -1377.42681436 Eh
Zero-point correction 0.308481 Eh
Thermal correction to Energy 0.329587 Eh
Thermal correction to Enthalpy 0.330531 Eh
Thermal correction to Gibbs Free Energy 0.256987 Eh
Sum of electronic and zero-point Energies -1377.118333 Eh
Sum of electronic and thermal Energies -1377.097227 Eh
Sum of electronic and thermal Enthalpies -1377.096283 Eh
Sum of electronic and thermal Free Energies -1377.169827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3514 3.5170 -1.8180 5.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5024 -148.3077 -136.2882 11.0225 7.6979 3.3313

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