GENERAL INFO

Title: 000299298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO4S
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: -1679.12982348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4925 -0.7020 -0.4114 2.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7748 -181.5652 -180.6623 2.5587 -14.5460 -15.3541

JOB |

Energies

Energy Value Units
SCF Done: -1679.12983541 Eh
Zero-point correction 0.392070 Eh
Thermal correction to Energy 0.418979 Eh
Thermal correction to Enthalpy 0.419923 Eh
Thermal correction to Gibbs Free Energy 0.331830 Eh
Sum of electronic and zero-point Energies -1678.737765 Eh
Sum of electronic and thermal Energies -1678.710856 Eh
Sum of electronic and thermal Enthalpies -1678.709912 Eh
Sum of electronic and thermal Free Energies -1678.798005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2150 1.3969 -0.1341 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5223 -185.1924 -180.1992 7.2435 13.5824 -10.8726

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