GENERAL INFO

Title: 000071323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46562
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: -2173.06851178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7216 1.9031 2.7599 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3677 -210.1685 -201.8008 -0.2371 13.2316 11.1003

JOB |

Energies

Energy Value Units
SCF Done: -2173.06840965 Eh
Zero-point correction 0.473630 Eh
Thermal correction to Energy 0.506720 Eh
Thermal correction to Enthalpy 0.507664 Eh
Thermal correction to Gibbs Free Energy 0.399399 Eh
Sum of electronic and zero-point Energies -2172.594780 Eh
Sum of electronic and thermal Energies -2172.561690 Eh
Sum of electronic and thermal Enthalpies -2172.560746 Eh
Sum of electronic and thermal Free Energies -2172.669011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7805 -1.0334 3.1177 5.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3757 -215.6171 -196.5652 -10.3894 6.8853 -7.0073

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