GENERAL INFO

Title: 000267642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO5S
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: -1563.81814162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1725 -4.6484 -0.4439 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1566 -160.1403 -156.6198 -37.3258 -13.5173 3.5949

JOB |

Energies

Energy Value Units
SCF Done: -1563.81810451 Eh
Zero-point correction 0.361095 Eh
Thermal correction to Energy 0.388516 Eh
Thermal correction to Enthalpy 0.389461 Eh
Thermal correction to Gibbs Free Energy 0.298104 Eh
Sum of electronic and zero-point Energies -1563.457010 Eh
Sum of electronic and thermal Energies -1563.429588 Eh
Sum of electronic and thermal Enthalpies -1563.428644 Eh
Sum of electronic and thermal Free Energies -1563.520000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1641 4.6671 0.2806 5.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9804 -159.4483 -157.9011 -37.7818 7.7938 -3.5765

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