GENERAL INFO

Title: 000270932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15FN2OS
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: -995.692835206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8727 1.0975 0.3791 1.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5011 -91.1121 -82.8883 3.2323 4.8207 3.8590

JOB |

Energies

Energy Value Units
SCF Done: -995.692758330 Eh
Zero-point correction 0.231669 Eh
Thermal correction to Energy 0.245893 Eh
Thermal correction to Enthalpy 0.246837 Eh
Thermal correction to Gibbs Free Energy 0.188192 Eh
Sum of electronic and zero-point Energies -995.461089 Eh
Sum of electronic and thermal Energies -995.446865 Eh
Sum of electronic and thermal Enthalpies -995.445921 Eh
Sum of electronic and thermal Free Energies -995.504567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 -1.1859 0.1892 1.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7733 -90.1105 -84.2293 3.8421 -4.2517 -4.9449

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