GENERAL INFO

Title: 000254227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO3S
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: -1569.48745678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0654 1.8740 -1.6019 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6378 -168.3114 -166.9970 -4.7295 -2.7709 1.3599

JOB |

Energies

Energy Value Units
SCF Done: -1569.48734058 Eh
Zero-point correction 0.450921 Eh
Thermal correction to Energy 0.476609 Eh
Thermal correction to Enthalpy 0.477553 Eh
Thermal correction to Gibbs Free Energy 0.389696 Eh
Sum of electronic and zero-point Energies -1569.036419 Eh
Sum of electronic and thermal Energies -1569.010732 Eh
Sum of electronic and thermal Enthalpies -1569.009787 Eh
Sum of electronic and thermal Free Energies -1569.097645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 1.4365 -2.0294 2.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7401 -166.3641 -167.1946 -6.7397 -1.3839 1.8051

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