GENERAL INFO

Title: 000299796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO5S2
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: -1887.03217290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2285 0.5151 -4.1728 6.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9270 -156.6406 -166.3656 2.8737 -22.3778 1.5931

JOB |

Energies

Energy Value Units
SCF Done: -1887.03214725 Eh
Zero-point correction 0.374008 Eh
Thermal correction to Energy 0.403363 Eh
Thermal correction to Enthalpy 0.404308 Eh
Thermal correction to Gibbs Free Energy 0.307409 Eh
Sum of electronic and zero-point Energies -1886.658139 Eh
Sum of electronic and thermal Energies -1886.628784 Eh
Sum of electronic and thermal Enthalpies -1886.627840 Eh
Sum of electronic and thermal Free Energies -1886.724738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1049 4.1810 1.2164 6.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2270 -165.4548 -157.0936 17.0414 3.7772 -2.5416

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