GENERAL INFO

Title: 000071107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 5 S 1
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: -1733.44294311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6407 -3.3864 2.9973 7.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1406 -178.5645 -186.1759 1.9062 -6.6442 4.8760

JOB |

Energies

Energy Value Units
SCF Done: -1733.44293917 Eh
Zero-point correction 0.399472 Eh
Thermal correction to Energy 0.427679 Eh
Thermal correction to Enthalpy 0.428623 Eh
Thermal correction to Gibbs Free Energy 0.336129 Eh
Sum of electronic and zero-point Energies -1733.043468 Eh
Sum of electronic and thermal Energies -1733.015260 Eh
Sum of electronic and thermal Enthalpies -1733.014316 Eh
Sum of electronic and thermal Free Energies -1733.106810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2402 3.5620 3.4808 7.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6549 -177.7740 -186.4097 2.2596 7.5697 -3.0972

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