GENERAL INFO

Title: 000291505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO5S
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: -1714.86976234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1775 5.7783 -2.2744 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5687 -168.3430 -175.9907 20.3070 -6.5401 4.7204

JOB |

Energies

Energy Value Units
SCF Done: -1714.86983911 Eh
Zero-point correction 0.364859 Eh
Thermal correction to Energy 0.392240 Eh
Thermal correction to Enthalpy 0.393184 Eh
Thermal correction to Gibbs Free Energy 0.303874 Eh
Sum of electronic and zero-point Energies -1714.504980 Eh
Sum of electronic and thermal Energies -1714.477600 Eh
Sum of electronic and thermal Enthalpies -1714.476655 Eh
Sum of electronic and thermal Free Energies -1714.565965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6977 -5.6887 2.1704 6.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3629 -163.8425 -175.5453 -17.4515 5.9448 3.5563

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