GENERAL INFO

Title: 000214831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23FN2O3S
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: -1493.08036798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4609 3.5741 1.3534 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6153 -167.2981 -148.3812 -9.2820 -0.4830 1.2617

JOB |

Energies

Energy Value Units
SCF Done: -1493.08028268 Eh
Zero-point correction 0.376453 Eh
Thermal correction to Energy 0.400441 Eh
Thermal correction to Enthalpy 0.401386 Eh
Thermal correction to Gibbs Free Energy 0.322560 Eh
Sum of electronic and zero-point Energies -1492.703830 Eh
Sum of electronic and thermal Energies -1492.679841 Eh
Sum of electronic and thermal Enthalpies -1492.678897 Eh
Sum of electronic and thermal Free Energies -1492.757722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4515 3.0455 2.3313 6.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5365 -165.9544 -149.5685 -8.2000 -3.4840 -4.2109

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