GENERAL INFO

Title: 000283543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4S
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: -1488.66853350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2060 -6.2549 -4.6591 7.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9424 -149.0919 -155.0190 -15.6721 0.1933 -6.5419

JOB |

Energies

Energy Value Units
SCF Done: -1488.66860941 Eh
Zero-point correction 0.356348 Eh
Thermal correction to Energy 0.382701 Eh
Thermal correction to Enthalpy 0.383646 Eh
Thermal correction to Gibbs Free Energy 0.295501 Eh
Sum of electronic and zero-point Energies -1488.312261 Eh
Sum of electronic and thermal Energies -1488.285908 Eh
Sum of electronic and thermal Enthalpies -1488.284964 Eh
Sum of electronic and thermal Free Energies -1488.373108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7512 4.0485 -6.4357 7.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9786 -138.7026 -158.0837 -10.8540 5.0971 0.2312

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