GENERAL INFO

Title: 000005393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -2173.06850095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5953 -1.0695 3.3582 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3449 -215.1310 -194.7625 -10.7332 7.5854 -7.6394

JOB |

Energies

Energy Value Units
SCF Done: -2173.06841092 Eh
Zero-point correction 0.473624 Eh
Thermal correction to Energy 0.506716 Eh
Thermal correction to Enthalpy 0.507660 Eh
Thermal correction to Gibbs Free Energy 0.399073 Eh
Sum of electronic and zero-point Energies -2172.594787 Eh
Sum of electronic and thermal Energies -2172.561695 Eh
Sum of electronic and thermal Enthalpies -2172.560751 Eh
Sum of electronic and thermal Free Energies -2172.669338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8540 -0.9606 3.0945 5.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3596 -215.9404 -196.1737 -9.9815 6.8895 -6.8385

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