GENERAL INFO

Title: 000183812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 5 S 2
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: -2134.86881262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0288 2.5812 8.5581 8.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9608 -217.2250 -211.0944 -22.2952 -6.0801 3.8609

JOB |

Energies

Energy Value Units
SCF Done: -2134.86878943 Eh
Zero-point correction 0.467320 Eh
Thermal correction to Energy 0.500035 Eh
Thermal correction to Enthalpy 0.500979 Eh
Thermal correction to Gibbs Free Energy 0.394562 Eh
Sum of electronic and zero-point Energies -2134.401469 Eh
Sum of electronic and thermal Energies -2134.368754 Eh
Sum of electronic and thermal Enthalpies -2134.367810 Eh
Sum of electronic and thermal Free Energies -2134.474228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0232 -2.6979 -8.5223 8.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1421 -211.8706 -210.2816 30.6117 2.9046 3.4208

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