GENERAL INFO

Title: 000248315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO4S
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: -1601.61458285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9218 6.0143 -0.7742 7.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3769 -176.7949 -166.3678 20.1914 -0.4335 3.4952

JOB |

Energies

Energy Value Units
SCF Done: -1601.61457820 Eh
Zero-point correction 0.353588 Eh
Thermal correction to Energy 0.377741 Eh
Thermal correction to Enthalpy 0.378685 Eh
Thermal correction to Gibbs Free Energy 0.295655 Eh
Sum of electronic and zero-point Energies -1601.260990 Eh
Sum of electronic and thermal Energies -1601.236838 Eh
Sum of electronic and thermal Enthalpies -1601.235893 Eh
Sum of electronic and thermal Free Energies -1601.318923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8168 6.6000 -0.8167 7.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8290 -167.3197 -166.3700 25.8253 -1.1103 3.1521

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