GENERAL INFO

Title: 000279689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O3S
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: -1622.27990468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 -1.4746 -3.2036 3.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0426 -152.3970 -179.9726 -15.7209 14.5214 3.8448

JOB |

Energies

Energy Value Units
SCF Done: -1622.27983061 Eh
Zero-point correction 0.420924 Eh
Thermal correction to Energy 0.447549 Eh
Thermal correction to Enthalpy 0.448493 Eh
Thermal correction to Gibbs Free Energy 0.359984 Eh
Sum of electronic and zero-point Energies -1621.858907 Eh
Sum of electronic and thermal Energies -1621.832281 Eh
Sum of electronic and thermal Enthalpies -1621.831337 Eh
Sum of electronic and thermal Free Energies -1621.919847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 1.6697 -3.0862 3.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5814 -160.3787 -187.0274 -11.1314 -10.5549 -5.5042

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