GENERAL INFO

Title: 000299907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20FN3O3S
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: -1546.17457660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0675 -3.8301 -0.7323 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7596 -156.8948 -157.8213 -0.8110 3.6916 -5.4199

JOB |

Energies

Energy Value Units
SCF Done: -1546.17457404 Eh
Zero-point correction 0.353373 Eh
Thermal correction to Energy 0.376439 Eh
Thermal correction to Enthalpy 0.377383 Eh
Thermal correction to Gibbs Free Energy 0.298540 Eh
Sum of electronic and zero-point Energies -1545.821201 Eh
Sum of electronic and thermal Energies -1545.798135 Eh
Sum of electronic and thermal Enthalpies -1545.797191 Eh
Sum of electronic and thermal Free Energies -1545.876034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6731 -4.0323 -0.6414 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5732 -160.3986 -154.1421 -0.8994 1.9234 4.5811

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