GENERAL INFO

Title: 000267652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4S
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: -1640.93514951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6245 3.4788 -0.9430 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3598 -175.0349 -180.5170 1.4246 -15.4758 11.7402

JOB |

Energies

Energy Value Units
SCF Done: -1640.93505677 Eh
Zero-point correction 0.380592 Eh
Thermal correction to Energy 0.407240 Eh
Thermal correction to Enthalpy 0.408185 Eh
Thermal correction to Gibbs Free Energy 0.321730 Eh
Sum of electronic and zero-point Energies -1640.554465 Eh
Sum of electronic and thermal Energies -1640.527816 Eh
Sum of electronic and thermal Enthalpies -1640.526872 Eh
Sum of electronic and thermal Free Energies -1640.613327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5776 1.3016 -3.3836 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1629 -166.7648 -187.7472 -12.2769 -11.9036 -5.6507

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