GENERAL INFO

Title: 000244448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5S
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: -1449.67906101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8993 0.5841 1.5998 2.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9766 -147.5629 -156.4378 0.0253 1.9512 -0.1995

JOB |

Energies

Energy Value Units
SCF Done: -1449.67901459 Eh
Zero-point correction 0.345479 Eh
Thermal correction to Energy 0.370575 Eh
Thermal correction to Enthalpy 0.371519 Eh
Thermal correction to Gibbs Free Energy 0.285160 Eh
Sum of electronic and zero-point Energies -1449.333535 Eh
Sum of electronic and thermal Energies -1449.308440 Eh
Sum of electronic and thermal Enthalpies -1449.307496 Eh
Sum of electronic and thermal Free Energies -1449.393855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7959 -0.4760 -1.7478 2.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0097 -135.4406 -155.4843 20.4006 5.4250 2.7828

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