GENERAL INFO

Title: 000276214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO3S
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: -1604.02836784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0583 1.1525 1.5681 3.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2564 -167.8027 -167.3350 -0.2440 -7.1692 -5.5205

JOB |

Energies

Energy Value Units
SCF Done: -1604.02839994 Eh
Zero-point correction 0.387390 Eh
Thermal correction to Energy 0.413881 Eh
Thermal correction to Enthalpy 0.414825 Eh
Thermal correction to Gibbs Free Energy 0.327659 Eh
Sum of electronic and zero-point Energies -1603.641010 Eh
Sum of electronic and thermal Energies -1603.614519 Eh
Sum of electronic and thermal Enthalpies -1603.613575 Eh
Sum of electronic and thermal Free Energies -1603.700741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7783 -0.4850 -2.2774 3.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7266 -161.3177 -172.3715 -5.2743 -7.5814 1.3436

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