GENERAL INFO

Title: 000103672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1906.36591000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 -1.0598 -1.1990 1.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2162 -184.9039 -124.8742 -5.1862 -13.7220 10.6363

JOB |

Energies

Energy Value Units
SCF Done: -1906.36583843 Eh
Zero-point correction 0.402888 Eh
Thermal correction to Energy 0.429829 Eh
Thermal correction to Enthalpy 0.430773 Eh
Thermal correction to Gibbs Free Energy 0.343266 Eh
Sum of electronic and zero-point Energies -1905.962951 Eh
Sum of electronic and thermal Energies -1905.936010 Eh
Sum of electronic and thermal Enthalpies -1905.935066 Eh
Sum of electronic and thermal Free Energies -1906.022573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6823 -0.8603 -0.5720 1.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5242 -122.1600 -185.5400 -18.7394 -6.2900 9.0156

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