GENERAL INFO

Title: 000215920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O3S
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: -1392.86458527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3454 0.8455 0.6209 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4927 -144.6154 -139.2502 5.2706 0.6069 0.9387

JOB |

Energies

Energy Value Units
SCF Done: -1392.86455616 Eh
Zero-point correction 0.367052 Eh
Thermal correction to Energy 0.388224 Eh
Thermal correction to Enthalpy 0.389168 Eh
Thermal correction to Gibbs Free Energy 0.314954 Eh
Sum of electronic and zero-point Energies -1392.497504 Eh
Sum of electronic and thermal Energies -1392.476332 Eh
Sum of electronic and thermal Enthalpies -1392.475388 Eh
Sum of electronic and thermal Free Energies -1392.549602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -0.2827 1.1135 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8792 -143.6165 -141.0809 4.3443 -6.1092 3.0246

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